7-methyl-5H,8H-imidazo[1,2-a]pyrimidin-5-one

• ChemBase ID: 34185
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1nc2n(c1)c(=O)cc([nH]2)C
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)ncc2
• InChI: InChI=1S/C7H7N3O/c1-5-4-6(11)10-3-2-8-7(10)9-5/h2-4H,1H3,(H,8,9)
• InChIKey: DGIMBVGOMSXDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5H,8H-imidazo[1,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one
• Synonyms: 7-Methylimidazo[1,2-a]pyrimidin-5(8H)-one

Database IDs

• MDL Number: MFCD09455049
• PubChem SID: 160997492
• PubChem CID: 379148

CALCULATED PROPERTIES

• Acid pKa: 11.079536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47993228
• LogD (pH = 7.4): 0.4798578
• Log P: 0.47994423
• Molar Refractivity: 42.1334 cm^3
• Polarizability: 14.751398 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false