3-amino-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 60232
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(ccn2c(c1)ncc(c2=O)N)C
• Canonical SMILES: Cc1ccn2c(c1)ncc(c2=O)N
• InChI: InChI=1S/C9H9N3O/c1-6-2-3-12-8(4-6)11-5-7(10)9(12)13/h2-5H,10H2,1H3
• InChIKey: OGICTPKCAVTBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-8-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-Amino-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD18917035
• PubChem SID: 162025973
• PubChem CID: 10352197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10258314
• LogD (pH = 7.4): -0.102577776
• Log P: -0.10257771
• Molar Refractivity: 50.836 cm^3
• Polarizability: 18.204063 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false