5-bromo-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 307282
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(c(=O)n(c(c(c1=O)Br)C)C)C
• Canonical SMILES: Cc1n(C)c(=O)n(c(=O)c1Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-4-5(8)6(11)10(3)7(12)9(4)2/h1-3H3
• InChIKey: RJNYZLOAGXCCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-bromo-1,3,6-trimethyluracil
• Synonyms: 5-bromo-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 15018-59-4
• MDL Number: MFCD01150913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6196274
• LogD (pH = 7.4): 0.6196274
• Log P: 0.6196274
• Molar Refractivity: 49.1911 cm^3
• Polarizability: 18.057243 Å^3
• Polar Surface Area: 40.62 Å^2