4-hydroxy-3-(2-methylprop-1-en-1-yl)-2H-pyrido[1,2-a]pyrimidin-2-one

• ChemBase ID: 186039
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(n2c(nc1=O)cccc2)O)C=C(C)C
• Canonical SMILES: CC(=Cc1c(=O)nc2n(c1O)cccc2)C
• InChI: InChI=1S/C12H12N2O2/c1-8(2)7-9-11(15)13-10-5-3-4-6-14(10)12(9)16/h3-7,16H,1-2H3
• InChIKey: XANUVLVXMWKJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(2-methylprop-1-en-1-yl)-2H-pyrido[1,2-a]pyrimidin-2-one
• IUPAC Traditional name: 4-hydroxy-3-(2-methylprop-1-en-1-yl)pyrido[1,2-a]pyrimidin-2-one

Database IDs

• PubChem SID: 164241949
• PubChem CID: 695334

CALCULATED PROPERTIES

• Acid pKa: 9.300626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5374032
• LogD (pH = 7.4): 1.532048
• Log P: 1.537472
• Molar Refractivity: 73.3633 cm^3
• Polarizability: 22.966352 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds