3,7-dichloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 123522
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: n12c(=O)c(c(nc1ccc(c2)Cl)C)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)c(c(n2)C)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c1-5-8(11)9(14)13-4-6(10)2-3-7(13)12-5/h2-4H,1H3
• InChIKey: QCEOJYIJFXRGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dichloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3,7-dichloro-2-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3,7-dichloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• PubChem SID: 162217875
• PubChem CID: 789976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9095211
• LogD (pH = 7.4): 1.9095211
• Log P: 1.9095211
• Molar Refractivity: 58.2557 cm^3
• Polarizability: 20.836946 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true