1-[(3,5-dichloropyridin-4-yl)amino]-3-(2,6-dichloropyridine-4-carbonyl)urea

• ChemBase ID: 84333
• Molecular Formular: C12H7Cl4N5O2
• Molecular Mass: 395.02828
• Monoisotopic Mass: 392.93538521
• SMILES: N(C(=O)c1cc(nc(c1)Cl)Cl)C(=O)NNc1c(cncc1Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1cc(Cl)nc(c1)Cl)NNc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H7Cl4N5O2/c13-6-3-17-4-7(14)10(6)20-21-12(23)19-11(22)5-1-8(15)18-9(16)2-5/h1-4H,(H,17,20)(H2,19,21,22,23)
• InChIKey: WAPNJYYLAIPUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dichloropyridin-4-yl)amino]-3-(2,6-dichloropyridine-4-carbonyl)urea
• IUPAC Traditional name: 1-[(3,5-dichloropyridin-4-yl)amino]-3-(2,6-dichloropyridine-4-carbonyl)urea
• Synonyms: N1-[(2,6-dichloro-4-pyridyl)carbonyl]-2-(3,5-dichloro-4-pyridyl)hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00125085
• PubChem SID: 162071449
• PubChem CID: 2781903

CALCULATED PROPERTIES

• Acid pKa: 9.455255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.002218
• LogD (pH = 7.4): 2.9987006
• Log P: 3.00234
• Molar Refractivity: 90.0876 cm^3
• Polarizability: 33.18732 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true