3-acetyl-2-amino-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-4-one

• ChemBase ID: 186684
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(=O)c(c(nc2n1CCC2)N)C(=O)C
• Canonical SMILES: CC(=O)c1c(N)nc2n(c1=O)CCC2
• InChI: InChI=1S/C9H11N3O2/c1-5(13)7-8(10)11-6-3-2-4-12(6)9(7)14/h2-4,10H2,1H3
• InChIKey: IBHXMSWJALWNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-amino-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-acetyl-2-amino-6H,7H,8H-pyrrolo[1,2-a]pyrimidin-4-one

Database IDs

• PubChem SID: 164242594
• PubChem CID: 601119

CALCULATED PROPERTIES

• Acid pKa: 17.808857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6429022
• LogD (pH = 7.4): -0.64273775
• Log P: -0.64273566
• Molar Refractivity: 59.7031 cm^3
• Polarizability: 18.815107 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds