2-methyl-5-methylidenepyrimidin-4-imine
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Identification
- Generic Name
- 2-methyl-5-methylidenepyrimidin-4-imine
- DrugBank Accession Number
- DB01788
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 121.1399
Monoisotopic: 121.063997239 - Chemical Formula
- C6H7N3
- Synonyms
- 2-Methyl-5-methylene-4(5H)-pyrimidinimine
- 4-Imino-5-Methidyl-2-Methylpyrimidine
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 / Hydrocarbon derivatives
- Substituents
- 5,6-dihydropyrimidine / Aliphatic heteromonocyclic compound / Azacycle / Hydrocarbon derivative / Hydropyrimidine / Organic 1,3-dipolar compound / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 918960-40-4
- InChI Key
- AXFPKNUSOMMYRV-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3
- IUPAC Name
- 2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine
- SMILES
- CC1=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 -0.57 Chemaxon pKa (Strongest Basic) 3.93 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 0 Chemaxon Refractivity 45.51 m3·mol-1 Chemaxon Polarizability 12.33 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 + 0.9139 Blood Brain Barrier + 0.8069 Caco-2 permeable + 0.5716 P-glycoprotein substrate Non-substrate 0.6815 P-glycoprotein inhibitor I Non-inhibitor 0.7175 P-glycoprotein inhibitor II Non-inhibitor 0.9384 Renal organic cation transporter Non-inhibitor 0.7254 CYP450 2C9 substrate Non-substrate 0.8251 CYP450 2D6 substrate Non-substrate 0.7949 CYP450 3A4 substrate Non-substrate 0.7035 CYP450 1A2 substrate Non-inhibitor 0.5487 CYP450 2C9 inhibitor Non-inhibitor 0.9261 CYP450 2D6 inhibitor Non-inhibitor 0.8169 CYP450 2C19 inhibitor Non-inhibitor 0.868 CYP450 3A4 inhibitor Non-inhibitor 0.9056 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.799 Ames test Non AMES toxic 0.5282 Carcinogenicity Non-carcinogens 0.8493 Biodegradation Not ready biodegradable 0.9634 Rat acute toxicity 2.6141 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9274 hERG inhibition (predictor II) Non-inhibitor 0.9742
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fk9-9400000000-0cce50b3e5e57615de61 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-842a4fe5e787a8b15447 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-4c878717cc6825fce435 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-9100000000-e73734cc884a49204536 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-9800000000-cf55dba01ca4fea9d057 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-dc9382d9842733e2a572 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-94791523acf916dd0b2b 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]- 124.74285 predictedDeepCCS 1.0 (2019) [M+H]+ 128.54414 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.48662 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 14, 2023 19:13