4-(3,4-dimethoxyphenyl)-6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

• ChemBase ID: 224181
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: C12=C(NC(=O)NC2c2cc(c(cc2)OC)OC)CN(C1=O)C
• Canonical SMILES: COc1ccc(cc1OC)C1NC(=O)NC2=C1C(=O)N(C2)C
• InChI: InChI=1S/C15H17N3O4/c1-18-7-9-12(14(18)19)13(17-15(20)16-9)8-4-5-10(21-2)11(6-8)22-3/h4-6,13H,7H2,1-3H3,(H2,16,17,20)
• InChIKey: LXZIUKBDDPDSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-6-methyl-1H,3H,4H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

Database IDs

• PubChem SID: 164280091
• PubChem CID: 12217624

CALCULATED PROPERTIES

• Acid pKa: 12.456383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69900787
• LogD (pH = 7.4): -0.6990024
• Log P: -0.6989989
• Molar Refractivity: 79.7406 cm^3
• Polarizability: 30.169899 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds