6-(bromomethyl)-1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 24940
• Molecular Formular: C7H8BrN3O4
• Molecular Mass: 278.06012
• Monoisotopic Mass: 276.96981775
• SMILES: c1(c(=O)n(c(=O)n(c1CBr)C)C)[N+](=O)[O-]
• Canonical SMILES: BrCc1c([N+](=O)[O-])c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C7H8BrN3O4/c1-9-4(3-8)5(11(14)15)6(12)10(2)7(9)13/h3H2,1-2H3
• InChIKey: GLFFGHBZVNCINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
• Synonyms: 6-(Bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD00454761
• PubChem SID: 160988247
• PubChem CID: 1201461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04829924
• LogD (pH = 7.4): 0.04829924
• Log P: 0.04829924
• Molar Refractivity: 55.4537 cm^3
• Polarizability: 20.228998 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false