2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 309235
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(=O)n(c(nc2c1CNC2)C)C
• Canonical SMILES: Cc1nc2CNCc2c(=O)n1C
• InChI: InChI=1S/C8H11N3O/c1-5-10-7-4-9-3-6(7)8(12)11(5)2/h9H,3-4H2,1-2H3
• InChIKey: CXJSIFQTPYTLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2,3-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 1243250-20-5
• MDL Number: MFCD17078853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4539077
• LogD (pH = 7.4): -1.7384343
• Log P: -1.1711901
• Molar Refractivity: 45.9118 cm^3
• Polarizability: 17.239801 Å^3
• Polar Surface Area: 44.7 Å^2