N-(5-bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide

• ChemBase ID: 115408
• Molecular Formular: C7H8BrN3O3
• Molecular Mass: 262.06072
• Monoisotopic Mass: 260.97490313
• SMILES: c1(n(c(=O)[nH]c(=O)c1Br)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1n(C)c(=O)[nH]c(=O)c1Br
• InChI: InChI=1S/C7H8BrN3O3/c1-3(12)9-5-4(8)6(13)10-7(14)11(5)2/h1-2H3,(H,9,12)(H,10,13,14)
• InChIKey: SXYYBKGJSNBRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-3-methyl-2,6-dioxo-1H-pyrimidin-4-yl)acetamide
• Synonyms: N-(5-bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide

Database IDs

• MDL Number: MFCD16652885
• PubChem SID: 162100385
• PubChem CID: 33677165

CALCULATED PROPERTIES

• Acid pKa: 7.5026393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49272016
• LogD (pH = 7.4): -0.73731685
• Log P: -0.48847407
• Molar Refractivity: 60.8551 cm^3
• Polarizability: 19.446817 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.524

Product Information

• Purity: 95+%