3-(2-chloroethyl)-7-methoxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 164237
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: c1(=O)c(c(nc2n1CC(CC2)OC)C)CCCl
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)CC(CC2)OC
• InChI: InChI=1S/C12H17ClN2O2/c1-8-10(5-6-13)12(16)15-7-9(17-2)3-4-11(15)14-8/h9H,3-7H2,1-2H3
• InChIKey: UVZFGKIIHMPPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-7-methoxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-chloroethyl)-7-methoxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-7-methoxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 130049-80-8
• PubChem SID: 162258372
• PubChem CID: 18353639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91448563
• LogD (pH = 7.4): 0.91449165
• Log P: 0.9144917
• Molar Refractivity: 67.6123 cm^3
• Polarizability: 25.631416 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Brown Oil