3-ethenyl-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 179527
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1CCn2c(C1)nc(c(c2=O)C=C)C
• Canonical SMILES: C=Cc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C11H14N2O/c1-3-9-8(2)12-10-6-4-5-7-13(10)11(9)14/h3H,1,4-7H2,2H3
• InChIKey: UPHZNIPFWOLSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenyl-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-ethenyl-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-Ethenyl-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 3-Vinyl-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 832747-59-8
• PubChem SID: 164235437
• PubChem CID: 71415697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1243466
• LogD (pH = 7.4): 1.1243674
• Log P: 1.1243676
• Molar Refractivity: 56.564 cm^3
• Polarizability: 20.983898 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V550000

Risperidone intermediate.

REFERENCES

• Kim, D., et al.: Arch. Pharm. Res., 28, 1019 (2005)
• El-Sherif, Z., et al.: J. Pharm. Biomed. Anal., 36, 975 (2005)