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

• ChemBase ID: 30411
• Molecular Formular: C10H12BrN3O2
• Molecular Mass: 286.12518
• Monoisotopic Mass: 285.01128864
• SMILES: c12c(n(c(=O)n(c1=O)C)C)cn(c2)CCBr
• Canonical SMILES: BrCCn1cc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C10H12BrN3O2/c1-12-8-6-14(4-3-11)5-7(8)9(15)13(2)10(12)16/h5-6H,3-4H2,1-2H3
• InChIKey: CLPWLJZDEOEFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromoethyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-(2-bromoethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
• Synonyms: 6-(2-bromoethyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione; 6-(2-Bromo-ethyl)-1,3-dimethyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione

Database IDs

• CAS Number: 841208-76-2
• MDL Number: MFCD04011652
• PubChem SID: 160993718
• PubChem CID: 933164

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.988235
• LogD (pH = 7.4): 0.988235
• Log P: 0.988235
• Molar Refractivity: 63.771 cm^3
• Polarizability: 23.39189 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false