Identification
- Generic Name
- 2,5-Dimethylpyrimidin-4-Amine
- DrugBank Accession Number
- DB02372
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,5-Dimethylpyrimidin-4-Amine (DB02372)
- Weight
- Average: 123.1558
Monoisotopic: 123.079647303 - Chemical Formula
- C6H9N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.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 / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aminopyrimidine (CHEBI:46546)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- J1SE9T8ANX
- CAS number
- Not Available
- InChI Key
- UXKNAXNFIYFMIB-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)
- IUPAC Name
- 2,5-dimethylpyrimidin-4-amine
- SMILES
- CC1=CN=C(C)N=C1N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445779
- PubChem Substance
- 46506022
- ChemSpider
- 393316
- BindingDB
- 50016818
- ChEMBL
- CHEMBL1235533
- ZINC
- ZINC000003591110
- PDBe Ligand
- PYD
- PDB Entries
- 1t9d / 4thi / 5ru7
Clinical Trials
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 44.4 mg/mL ALOGPS logP 0.4 ALOGPS logP 0.9 Chemaxon logS -0.44 ALOGPS pKa (Strongest Basic) 6.35 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 51.8 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 37.4 m3·mol-1 Chemaxon Polarizability 13.28 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9786 Blood Brain Barrier + 0.9603 Caco-2 permeable + 0.8003 P-glycoprotein substrate Non-substrate 0.8018 P-glycoprotein inhibitor I Non-inhibitor 0.9741 P-glycoprotein inhibitor II Non-inhibitor 0.9926 Renal organic cation transporter Non-inhibitor 0.8782 CYP450 2C9 substrate Non-substrate 0.8542 CYP450 2D6 substrate Non-substrate 0.889 CYP450 3A4 substrate Non-substrate 0.7652 CYP450 1A2 substrate Inhibitor 0.6196 CYP450 2C9 inhibitor Non-inhibitor 0.9856 CYP450 2D6 inhibitor Non-inhibitor 0.9438 CYP450 2C19 inhibitor Non-inhibitor 0.7643 CYP450 3A4 inhibitor Non-inhibitor 0.9564 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9215 Ames test AMES toxic 0.8234 Carcinogenicity Non-carcinogens 0.8903 Biodegradation Not ready biodegradable 0.9485 Rat acute toxicity 2.7006 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9799 hERG inhibition (predictor II) Non-inhibitor 0.9268
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15