2,4-Diamino-5-phenyl-6-ethylpyrimidine
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Identification
- Generic Name
- 2,4-Diamino-5-phenyl-6-ethylpyrimidine
- DrugBank Accession Number
- DB07577
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 214.2664
Monoisotopic: 214.121846468 - Chemical Formula
- C12H14N4
- Synonyms
- 2,4-Diamino-6-ethyl-5-phenylpyrimidine
- External IDs
- GNF-Pf-26
- TCMDC-124296
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AThymidylate synthase inhibitorYeast UThymidylate synthase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Aminopyrimidines and derivatives
- Alternative Parents
- Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Monocyclic benzene moiety / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminopyrimidine (CHEBI:41670)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KMJ59LN22F
- CAS number
- 27653-49-2
- InChI Key
- XREDUPOVEQDQQS-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
- IUPAC Name
- 6-ethyl-5-phenylpyrimidine-2,4-diamine
- SMILES
- CCC1=C(C(N)=NC(N)=N1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 93114
- PubChem Substance
- 99444048
- ChemSpider
- 84060
- BindingDB
- 18788
- ChEMBL
- CHEMBL22148
- ZINC
- ZINC000013282257
- PDBe Ligand
- CP7
- PDB Entries
- 2blb / 2blc
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.771 mg/mL ALOGPS logP 2.13 ALOGPS logP 2.14 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 17.22 Chemaxon pKa (Strongest Basic) 7.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.82 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 66.74 m3·mol-1 Chemaxon Polarizability 23.51 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9971 Blood Brain Barrier + 0.9172 Caco-2 permeable + 0.6143 P-glycoprotein substrate Non-substrate 0.5669 P-glycoprotein inhibitor I Non-inhibitor 0.853 P-glycoprotein inhibitor II Non-inhibitor 0.9041 Renal organic cation transporter Non-inhibitor 0.7641 CYP450 2C9 substrate Non-substrate 0.8059 CYP450 2D6 substrate Non-substrate 0.8842 CYP450 3A4 substrate Non-substrate 0.7449 CYP450 1A2 substrate Inhibitor 0.8771 CYP450 2C9 inhibitor Non-inhibitor 0.8179 CYP450 2D6 inhibitor Inhibitor 0.6357 CYP450 2C19 inhibitor Non-inhibitor 0.8235 CYP450 3A4 inhibitor Non-inhibitor 0.8321 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5927 Ames test Non AMES toxic 0.8243 Carcinogenicity Non-carcinogens 0.8426 Biodegradation Not ready biodegradable 0.9926 Rat acute toxicity 3.1995 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9495 hERG inhibition (predictor II) Non-inhibitor 0.8402
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ot-0910000000-31fdef30d1607bf17008 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-ea85566357a83a8b8a94 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-8753653709e1c2c5b984 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0970000000-a62d8e1ff9ef21d697b7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-5920000000-1e84f4314e969b16d2eb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00mk-1900000000-ffe62ac5826eaada8d9a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-eed7bf428944c97620a6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.3455999 predictedDarkChem Lite v0.1.0 [M-H]- 148.34094 predictedDeepCCS 1.0 (2019) [M+H]+ 155.5831999 predictedDarkChem Lite v0.1.0 [M+H]+ 150.7365 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.5458999 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.77885 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Not Available
- Specific Function
- FMN binding
- Gene Name
- TMP1
- Uniprot ID
- P12461
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 35996.01 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reductive methylation of 2'-deoxyuridine 5'-monophosphate (dUMP) to thymidine 5'-monophosphate (dTMP), using the cosubstrate, 5,10- methylenetetrahydrofolate (CH2H4folate) as a 1-carbon donor and reductant and contributes to the de novo mitochondrial thymidylate biosynthesis pathway
- Specific Function
- folic acid binding
- Gene Name
- TYMS
- Uniprot ID
- P04818
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 35715.65 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:23 / Updated at August 26, 2024 19:22