N-(5-bromo-2-chloropyrimidin-4-yl)acetamide

• ChemBase ID: 77648
• Molecular Formular: C6H5BrClN3O
• Molecular Mass: 250.4804
• Monoisotopic Mass: 248.93045148
• SMILES: n1c(nc(c(c1)Br)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1nc(Cl)ncc1Br
• InChI: InChI=1S/C6H5BrClN3O/c1-3(12)10-5-4(7)2-9-6(8)11-5/h2H,1H3,(H,9,10,11,12)
• InChIKey: UZYLQQLKDKKDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-chloropyrimidin-4-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-2-chloropyrimidin-4-yl)acetamide
• Synonyms: 4-Acetamido-5-bromo-2-chloropyrimidine

Database IDs

• MDL Number: MFCD09265524
• PubChem SID: 162042520
• PubChem CID: 26370048

CALCULATED PROPERTIES

• Acid pKa: 11.492222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5592059
• LogD (pH = 7.4): 1.559173
• Log P: 1.5592064
• Molar Refractivity: 51.0202 cm^3
• Polarizability: 18.581764 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant