2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine

• ChemBase ID: 1559
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: CC1=NC(=N)C(=C)C=N1
• Canonical SMILES: CC1=NC(=N)C(=C)C=N1
• InChI: InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3
• InChIKey: AXFPKNUSOMMYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine
• IUPAC Traditional name: 2-methyl-5-methylidenepyrimidin-4-imine
• Synonyms: 4-Imino-5-Methidyl-2-Methylpyrimidine

Database IDs

• PubChem SID: 46506424; 160965016
• PubChem CID: 4635105

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8283785
• LogD (pH = 7.4): -0.5758736
• Log P: -0.57148564
• Molar Refractivity: 45.5146 cm^3
• Polarizability: 12.99242 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.27
• LOG S: -2.89
• Solubility (Water): 1.57e-01 g/l

DETAILS

DrugBank - DB01788

Drug information: experimental