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

• ChemBase ID: 123076
• Molecular Formular: C7H8Br2N2O2
• Molecular Mass: 311.95862
• Monoisotopic Mass: 309.89525151
• SMILES: n1(c(=O)n(c(c(c1=O)Br)CBr)C)C
• Canonical SMILES: BrCc1n(C)c(=O)n(c(=O)c1Br)C
• InChI: InChI=1S/C7H8Br2N2O2/c1-10-4(3-8)5(9)6(12)11(2)7(10)13/h3H2,1-2H3
• InChIKey: YKAHBPISIPSWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217429
• PubChem CID: 820633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1128047
• LogD (pH = 7.4): 1.1128047
• Log P: 1.1128047
• Molar Refractivity: 56.7693 cm^3
• Polarizability: 21.130404 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true