3-(2,6-dichloropyridin-4-yl)-1-[(pyridin-3-ylmethylidene)amino]urea

• ChemBase ID: 84275
• Molecular Formular: C12H9Cl2N5O
• Molecular Mass: 310.13876
• Monoisotopic Mass: 309.01841529
• SMILES: n1c(cc(cc1Cl)NC(=O)N/N=C/c1cccnc1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1cccnc1
• InChI: InChI=1S/C12H9Cl2N5O/c13-10-4-9(5-11(14)18-10)17-12(20)19-16-7-8-2-1-3-15-6-8/h1-7H,(H2,17,18,19,20)
• InChIKey: ACBXYSZXSMYZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124999
• PubChem SID: 162071391
• PubChem CID: 9582347

CALCULATED PROPERTIES

• Acid pKa: 11.056584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2017286
• LogD (pH = 7.4): 2.229304
• Log P: 2.229758
• Molar Refractivity: 80.1152 cm^3
• Polarizability: 28.837254 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true