5-(2-bromoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 309629
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(c(=O)c(c[nH]c1=O)CCBr)C
• Canonical SMILES: Cn1c(=O)c(CCBr)c[nH]c1=O
• InChI: InChI=1S/C7H9BrN2O2/c1-10-6(11)5(2-3-8)4-9-7(10)12/h4H,2-3H2,1H3,(H,9,12)
• InChIKey: NFIBOGLWXDTUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-bromoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-(2-bromoethyl)-3-methyl-2,4(1H,3H)-pyrimidinedione

Database IDs

• CAS Number: 1256643-05-6
• MDL Number: MFCD20502902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3119116
• LogD (pH = 7.4): 0.31182444
• Log P: 0.31191272
• Molar Refractivity: 47.7873 cm^3
• Polarizability: 18.035967 Å^3
• Polar Surface Area: 49.41 Å^2