9-(benzyloxy)-3-[2-chloro(2H4)ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 164292
• Molecular Formular: C18H17ClN2O2
• Molecular Mass: 328.79278
• Monoisotopic Mass: 328.09785547
• SMILES: c1cc(c2n(c1)c(=O)c(c(n2)C)CCCl)OCc1ccccc1
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)cccc2OCc1ccccc1
• InChI: InChI=1S/C18H17ClN2O2/c1-13-15(9-10-19)18(22)21-11-5-8-16(17(21)20-13)23-12-14-6-3-2-4-7-14/h2-8,11H,9-10,12H2,1H3
• InChIKey: DFZLZGAIWJGCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(benzyloxy)-3-[2-chloro(^2H₄)ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 9-(benzyloxy)-3-[2-chloro(^2H₄)ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-(2-Chloroethyl-d4)-2-methyl-9-(phenylmethoxy)-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• PubChem SID: 162258427
• PubChem CID: 57369162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0886474
• LogD (pH = 7.4): 3.0886476
• Log P: 3.0886476
• Molar Refractivity: 94.0172 cm^3
• Polarizability: 34.683304 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid