2H,3H,4H-pyrido[1,2-a]pyrimidine-2,4-dione

• ChemBase ID: 248522
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n12c(=NC(=O)CC1=O)cccc2
• Canonical SMILES: O=C1CC(=O)n2c(=N1)cccc2
• InChI: InChI=1S/C8H6N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-4H,5H2
• InChIKey: QPMFOBIBWGLUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrido[1,2-a]pyrimidine-2,4-dione
• IUPAC Traditional name: 3H-pyrido[1,2-a]pyrimidine-2,4-dione
• Synonyms: 2H,3H,4H-pyrido[1,2-a]pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD00114123
• PubChem SID: 164304432
• PubChem CID: 261420

CALCULATED PROPERTIES

• Acid pKa: 7.4809475
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4764005
• LogD (pH = 7.4): -0.7340928
• Log P: -0.47188914
• Molar Refractivity: 42.7346 cm^3
• Polarizability: 15.579798 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.333

Product Information

• Purity: 95%