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

• ChemBase ID: 164290
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c1(=O)c(c(nc2n1cc(cc2)OC)C)CCCl
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)cc(cc2)OC
• InChI: InChI=1S/C12H13ClN2O2/c1-8-10(5-6-13)12(16)15-7-9(17-2)3-4-11(15)14-8/h3-4,7H,5-6H2,1-2H3
• InChIKey: FZSZMRUSKSYCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147662-99-5
• PubChem SID: 162258425
• PubChem CID: 18353638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2119843
• LogD (pH = 7.4): 1.2119852
• Log P: 1.2119852
• Molar Refractivity: 69.3295 cm^3
• Polarizability: 25.135662 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C366135

The compound has long-acting antipsychotic properties useful in the treatment of warm-blooded animals.