1-(2,6-dichloropyridine-4-carbonyl)-3-(dimethylamino)urea

• ChemBase ID: 84330
• Molecular Formular: C9H10Cl2N4O2
• Molecular Mass: 277.1073
• Monoisotopic Mass: 276.01808094
• SMILES: N(C(=O)NN(C)C)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CN(NC(=O)NC(=O)c1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C9H10Cl2N4O2/c1-15(2)14-9(17)13-8(16)5-3-6(10)12-7(11)4-5/h3-4H,1-2H3,(H2,13,14,16,17)
• InChIKey: ZLEVMBUBQHWWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridine-4-carbonyl)-3-(dimethylamino)urea
• IUPAC Traditional name: 1-(2,6-dichloropyridine-4-carbonyl)-3-(dimethylamino)urea
• Synonyms: N4-[(2,2-dimethylhydrazino)carbonyl]-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00125082
• PubChem SID: 162071446
• PubChem CID: 2781897

CALCULATED PROPERTIES

• Acid pKa: 9.551678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77886444
• LogD (pH = 7.4): 0.7760979
• Log P: 0.77901465
• Molar Refractivity: 66.0477 cm^3
• Polarizability: 24.502571 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true