4,6-dichloro-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 804322
• Molecular Formular: C6H5Cl2N3O
• Molecular Mass: 206.0294
• Monoisotopic Mass: 204.98096716
• SMILES: c1(c(nc(nc1Cl)C)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1c(Cl)nc(nc1Cl)C
• InChI: InChI=1S/C6H5Cl2N3O/c1-2-10-4(7)3(6(9)12)5(8)11-2/h1H3,(H2,9,12)
• InChIKey: FRYYNJGCIJDRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-dichloro-2-methylpyrimidine-5-carboxamide
• Synonyms: 4,6-DICHLORO-2-METHYLPYRIMIDINE-5-CARBOXAMIDE

CALCULATED PROPERTIES

• Acid pKa: 10.745035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0475694
• LogD (pH = 7.4): 1.0474437
• Log P: 1.0475711
• Molar Refractivity: 48.1573 cm^3
• Polarizability: 17.270885 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%