NAV

2-methyl-5-methylidenepyrimidin-4-imine

Identification

Generic Name
2-methyl-5-methylidenepyrimidin-4-imine
DrugBank Accession Number
DB01788
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 121.1399
Monoisotopic: 121.063997239
Chemical Formula
C6H7N3
Synonyms
  • 2-Methyl-5-methylene-4(5H)-pyrimidinimine
  • 4-Imino-5-Methidyl-2-Methylpyrimidine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThiamine-phosphate synthaseNot AvailableBacillus 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
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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

General References
Not Available
PubChem Compound
4635105
PubChem Substance
46506424
ChemSpider
20111956
PDBe Ligand
ICP
PDB Entries
1g67 / 1g69

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
logP-0.57Chemaxon
pKa (Strongest Basic)3.93Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area48.57 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity45.51 m3·mol-1Chemaxon
Polarizability12.33 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9139
Blood Brain Barrier+0.8069
Caco-2 permeable+0.5716
P-glycoprotein substrateNon-substrate0.6815
P-glycoprotein inhibitor INon-inhibitor0.7175
P-glycoprotein inhibitor IINon-inhibitor0.9384
Renal organic cation transporterNon-inhibitor0.7254
CYP450 2C9 substrateNon-substrate0.8251
CYP450 2D6 substrateNon-substrate0.7949
CYP450 3A4 substrateNon-substrate0.7035
CYP450 1A2 substrateNon-inhibitor0.5487
CYP450 2C9 inhibitorNon-inhibitor0.9261
CYP450 2D6 inhibitorNon-inhibitor0.8169
CYP450 2C19 inhibitorNon-inhibitor0.868
CYP450 3A4 inhibitorNon-inhibitor0.9056
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.799
Ames testNon AMES toxic0.5282
CarcinogenicityNon-carcinogens0.8493
BiodegradationNot ready biodegradable0.9634
Rat acute toxicity2.6141 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9274
hERG inhibition (predictor II)Non-inhibitor0.9742
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fk9-9400000000-0cce50b3e5e57615de61
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-842a4fe5e787a8b15447
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-4c878717cc6825fce435
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-9100000000-e73734cc884a49204536
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9800000000-cf55dba01ca4fea9d057
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-dc9382d9842733e2a572
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-94791523acf916dd0b2b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-124.74285
predicted
DeepCCS 1.0 (2019)
[M+H]+128.54414
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.48662
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thiamine-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at December 14, 2023 19:13