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

• ChemBase ID: 34835
• Molecular Formular: C17H18BrN3O2
• Molecular Mass: 376.24772
• Monoisotopic Mass: 375.05823883
• SMILES: c12c(n(c(=O)n(c1=O)C)C)cn(c2c1ccc(cc1)C)CCBr
• Canonical SMILES: BrCCn1cc2c(c1c1ccc(cc1)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C17H18BrN3O2/c1-11-4-6-12(7-5-11)15-14-13(10-21(15)9-8-18)19(2)17(23)20(3)16(14)22/h4-7,10H,8-9H2,1-3H3
• InChIKey: DIRXXXHQOBNPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04032398
• PubChem SID: 160998142
• PubChem CID: 1994556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.068883
• LogD (pH = 7.4): 3.068883
• Log P: 3.068883
• Molar Refractivity: 93.8259 cm^3
• Polarizability: 35.812614 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