6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,4-dione

• ChemBase ID: 63931
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c12c([nH]c(=O)[nH]c1=O)CN(C2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c2CN(Cc2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C13H13N3O2/c17-12-10-7-16(6-9-4-2-1-3-5-9)8-11(10)14-13(18)15-12/h1-5H,6-8H2,(H2,14,15,17,18)
• InChIKey: HHPFBTNJYIYLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-benzyl-1H,3H,5H,7H-pyrrolo[3,4-d]pyrimidine-2,4-dione
• Synonyms: 6-Benzyl-6,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,5H)-dione; 6-Benzyl-6,7-dihydro-1H-pyrrolo[3,4-d]-pyrimidine-2,4(3H,5H)-dione

Database IDs

• CAS Number: 635698-34-9
• MDL Number: MFCD10699254
• PubChem SID: 162029670
• PubChem CID: 37819057

CALCULATED PROPERTIES

• Acid pKa: 9.579033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5479796
• LogD (pH = 7.4): 0.3256198
• Log P: 0.3664478
• Molar Refractivity: 67.542 cm^3
• Polarizability: 25.468897 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%