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

• ChemBase ID: 168652
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(=O)c(c(nc2n1cccc2)C)CC
• Canonical SMILES: CCc1c(C)nc2n(c1=O)cccc2
• InChI: InChI=1S/C11H12N2O/c1-3-9-8(2)12-10-6-4-5-7-13(10)11(9)14/h4-7H,3H2,1-2H3
• InChIKey: DKKRVLCXVRLMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: M 6791; 3-Ethyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 16867-31-5
• PubChem SID: 162262784
• PubChem CID: 3053745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5802517
• LogD (pH = 7.4): 1.580258
• Log P: 1.5802581
• Molar Refractivity: 57.7063 cm^3
• Polarizability: 20.74256 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol

DETAILS

Toronto Research Chemicals - E925015

Intermediate in the preparation of Risperidone impurities.

REFERENCES

• Almasi, J., et al.: Int. J. Pharm., 180, 13 (1999)