5-bromo-1-methyl-1,3-diazinane-2,4-dione

• ChemBase ID: 82004
• Molecular Formular: C5H7BrN2O2
• Molecular Mass: 207.02528
• Monoisotopic Mass: 205.96908947
• SMILES: N1C(=O)N(C)CC(C1=O)Br
• Canonical SMILES: BrC1CN(C)C(=O)NC1=O
• InChI: InChI=1S/C5H7BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h3H,2H2,1H3,(H,7,9,10)
• InChIKey: XFSLGQCCNDHVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 5-bromo-1-methyl-1,3-diazinane-2,4-dione
• Synonyms: 5-bromo-1-methylhexahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD00154766
• PubChem SID: 162069123
• PubChem CID: 237964

CALCULATED PROPERTIES

• Acid pKa: 10.452648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1646078
• LogD (pH = 7.4): -0.16498317
• Log P: -0.16460301
• Molar Refractivity: 38.0149 cm^3
• Polarizability: 14.744397 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true