6-(bromomethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 24939
• Molecular Formular: C8H9BrN2O3
• Molecular Mass: 261.07266
• Monoisotopic Mass: 259.97965416
• SMILES: n1(c(=O)n(c(c(c1=O)C=O)CBr)C)C
• Canonical SMILES: BrCc1c(C=O)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C8H9BrN2O3/c1-10-6(3-9)5(4-12)7(13)11(2)8(10)14/h4H,3H2,1-2H3
• InChIKey: BKLTTZCOWLBENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-(bromomethyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 6-(Bromomethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD01073098
• PubChem SID: 160988246
• PubChem CID: 12423863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28406218
• LogD (pH = 7.4): -0.28406218
• Log P: -0.28406218
• Molar Refractivity: 54.3089 cm^3
• Polarizability: 20.032475 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false