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

• ChemBase ID: 168226
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(=O)c(c(nc2n1CCCC2)C)CC
• Canonical SMILES: CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C11H16N2O/c1-3-9-8(2)12-10-6-4-5-7-13(10)11(9)14/h3-7H2,1-2H3
• InChIKey: ZKTPNFVIILANHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-Ethyl-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; Risperidone Impurity; 3-Ethyl-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one(Risperidone Impurity)

Database IDs

• CAS Number: 70381-58-7
• PubChem SID: 162262358
• PubChem CID: 12527431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4283266
• LogD (pH = 7.4): 1.4283552
• Log P: 1.4283556
• Molar Refractivity: 56.5199 cm^3
• Polarizability: 21.225925 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White to Off-White
• Melting Point: 68-70°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E817980

Risperidone (R525000) impurity.

REFERENCES

• Knoll, J., et al.: Arzneim.-Forsch, 21, 717 (1971)