5-(4-methoxyphenyl)-1,3,6-trimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione

• ChemBase ID: 193441
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c12c(n(c(=O)n(c1=O)C)C)cn(c2c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n(C)cc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C16H17N3O3/c1-17-9-12-13(15(20)19(3)16(21)18(12)2)14(17)10-5-7-11(22-4)8-6-10/h5-9H,1-4H3
• InChIKey: WPSYFTMUZAMKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,3,6-trimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1,3,6-trimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164249351
• PubChem CID: 753701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5478051
• LogD (pH = 7.4): 1.5478051
• Log P: 1.5478051
• Molar Refractivity: 82.9211 cm^3
• Polarizability: 32.080555 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds