6-(2-bromoethyl)-1,3-dimethyl-5-phenyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione

• ChemBase ID: 34834
• Molecular Formular: C16H16BrN3O2
• Molecular Mass: 362.22114
• Monoisotopic Mass: 361.04258877
• SMILES: c12c(n(c(=O)n(c1=O)C)C)cn(c2c1ccccc1)CCBr
• Canonical SMILES: BrCCn1cc2c(c1c1ccccc1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C16H16BrN3O2/c1-18-12-10-20(9-8-17)14(11-6-4-3-5-7-11)13(12)15(21)19(2)16(18)22/h3-7,10H,8-9H2,1-2H3
• InChIKey: VJZGYHXYGSZSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromoethyl)-1,3-dimethyl-5-phenyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-(2-bromoethyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
• Synonyms: 6-(2-Bromoethyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

Database IDs

• MDL Number: MFCD04028292
• PubChem SID: 160998141
• PubChem CID: 1989203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5554614
• LogD (pH = 7.4): 2.5554614
• Log P: 2.5554614
• Molar Refractivity: 88.7847 cm^3
• Polarizability: 34.05963 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false