2,6-dichloropyrimidine-4-carboxamide

• ChemBase ID: 289379
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: O=C(c1nc(Cl)nc(Cl)c1)N
• Canonical SMILES: Clc1nc(Cl)nc(c1)C(=O)N
• InChI: InChI=1S/C5H3Cl2N3O/c6-3-1-2(4(8)11)9-5(7)10-3/h1H,(H2,8,11)
• InChIKey: AAERXGWZYRXPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloropyrimidine-4-carboxamide
• Synonyms: 2,6-Dichloropyrimidine-4-carboxamide

Database IDs

• CAS Number: 98136-42-6
• MDL Number: MFCD09881209
• PubChem SID: 180674910
• PubChem CID: 241128

CALCULATED PROPERTIES

• Acid pKa: 12.868136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0189983
• LogD (pH = 7.4): 1.0189996
• Log P: 1.0189983
• Molar Refractivity: 42.7934 cm^3
• Polarizability: 15.570467 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%