N-(4,6-dichloro-5-nitropyrimidin-2-yl)acetamide

• ChemBase ID: 795950
• Molecular Formular: C6H4Cl2N4O3
• Molecular Mass: 251.02696
• Monoisotopic Mass: 249.96604537
• SMILES: CC(=O)Nc1nc(c(c(n1)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: CC(=O)Nc1nc(Cl)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H4Cl2N4O3/c1-2(13)9-6-10-4(7)3(12(14)15)5(8)11-6/h1H3,(H,9,10,11,13)
• InChIKey: JTLCZWOWLVTEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dichloro-5-nitropyrimidin-2-yl)acetamide
• IUPAC Traditional name: N-(4,6-dichloro-5-nitropyrimidin-2-yl)acetamide
• Synonyms: N-(4,6-dichloro-5-nitropyrimidin-2-yl)acetamide

Database IDs

• CAS Number: 56145-04-1

CALCULATED PROPERTIES

• Acid pKa: 11.779488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5546595
• LogD (pH = 7.4): 1.5546426
• Log P: 1.5546597
• Molar Refractivity: 55.584 cm^3
• Polarizability: 19.67576 Å^3
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%