4-Imino-5-methidyl-2-trifluoromethylpyrimidine
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Identification
- Generic Name
- 4-Imino-5-methidyl-2-trifluoromethylpyrimidine
- DrugBank Accession Number
- DB02885
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 175.1113
Monoisotopic: 175.035731758 - Chemical Formula
- C6H4F3N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThiamine-phosphate synthase Not Available Bacillus subtilis (strain 168) - 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 hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Hydropyrimidines
- Alternative Parents
- Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- 5,6-dihydropyrimidine / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Azacycle / Hydrocarbon derivative / Hydropyrimidine / Organic 1,3-dipolar compound / Organic nitrogen compound / Organofluoride
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 921227-53-4
- InChI Key
- YKFRUALXTUDSBW-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2
- IUPAC Name
- 5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine
- SMILES
- FC(F)(F)C1=NC(=N)C(=C)C=N1
References
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 logP 0.56 Chemaxon pKa (Strongest Basic) 1.93 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.57 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 46.52 m3·mol-1 Chemaxon Polarizability 12.63 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 + 0.9573 Blood Brain Barrier + 0.9018 Caco-2 permeable + 0.5357 P-glycoprotein substrate Non-substrate 0.7602 P-glycoprotein inhibitor I Non-inhibitor 0.6078 P-glycoprotein inhibitor II Non-inhibitor 0.7947 Renal organic cation transporter Non-inhibitor 0.7591 CYP450 2C9 substrate Non-substrate 0.8866 CYP450 2D6 substrate Non-substrate 0.7866 CYP450 3A4 substrate Non-substrate 0.6846 CYP450 1A2 substrate Non-inhibitor 0.5479 CYP450 2C9 inhibitor Non-inhibitor 0.8497 CYP450 2D6 inhibitor Non-inhibitor 0.8648 CYP450 2C19 inhibitor Non-inhibitor 0.7128 CYP450 3A4 inhibitor Non-inhibitor 0.7556 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7863 Ames test Non AMES toxic 0.5854 Carcinogenicity Non-carcinogens 0.8485 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.9789 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9698 hERG inhibition (predictor II) Non-inhibitor 0.9328
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9700000000-6a5f48a9cee0ce8e272b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-8d3705619104b9c4226e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-c065f5e107ce45c111f7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-832bbf9ff67048273cf0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-e22a0110339387dc6ed4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f92-9300000000-627167c9a611b17fb436 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-443cda86c6ec5aef71b3 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]- 133.69373 predictedDeepCCS 1.0 (2019) [M+H]+ 136.24704 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.7152 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThiamine-phosphate synthase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Thiamine-phosphate diphosphorylase activity
- Specific Function
- Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 2-methyl-4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP). Is also able to u...
- Gene Name
- thiE
- Uniprot ID
- P39594
- Uniprot Name
- Thiamine-phosphate synthase
- Molecular Weight
- 23680.755 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 13, 2023 13:52