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

• ChemBase ID: 286743
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: Cc1c(c(=O)[nH]c(=O)[nH]1)Br
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Br
• InChI: InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
• InChIKey: HEAXNUZNYDEXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-Bromo-6-methylpyrimidine-2,4-diol

Database IDs

• CAS Number: 15018-56-1
• MDL Number: MFCD12964069
• PubChem SID: 180672274
• PubChem CID: 84757

CALCULATED PROPERTIES

• Acid pKa: 8.404011
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1717401
• LogD (pH = 7.4): 0.13173595
• Log P: 0.1722753
• Molar Refractivity: 39.3977 cm^3
• Polarizability: 14.500278 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%