3-chloro-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 123521
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n12c(nc(c(c1=O)Cl)C)c(ccc2)C
• Canonical SMILES: Cc1nc2c(C)cccn2c(=O)c1Cl
• InChI: InChI=1S/C10H9ClN2O/c1-6-4-3-5-13-9(6)12-7(2)8(11)10(13)14/h3-5H,1-2H3
• InChIKey: GLYSIAYFGQRKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-chloro-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-chloro-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• PubChem SID: 162217874
• PubChem CID: 45492806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.796475
• LogD (pH = 7.4): 1.7964752
• Log P: 1.7964752
• Molar Refractivity: 57.8966 cm^3
• Polarizability: 20.76808 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true