2-methyl-4H,6H-pyrimido[2,1-a]isoindol-4-one

• ChemBase ID: 183124
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n12c(nc(cc1=O)C)c1c(C2)cccc1
• Canonical SMILES: Cc1cc(=O)n2c(n1)c1ccccc1C2
• InChI: InChI=1S/C12H10N2O/c1-8-6-11(15)14-7-9-4-2-3-5-10(9)12(14)13-8/h2-6H,7H2,1H3
• InChIKey: JXULUCJNPYRQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H,6H-pyrimido[2,1-a]isoindol-4-one
• IUPAC Traditional name: 2-methyl-6H-pyrimido[2,1-a]isoindol-4-one

Database IDs

• PubChem SID: 164239034
• PubChem CID: 928223

CALCULATED PROPERTIES

• Acid pKa: 14.532899
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5220621
• LogD (pH = 7.4): 1.5220665
• Log P: 1.5220666
• Molar Refractivity: 59.2906 cm^3
• Polarizability: 21.593193 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds