3-(2,5-dichloropyridine-3-carbonyl)-1-(4-methylphenyl)urea

• ChemBase ID: 86747
• Molecular Formular: C14H11Cl2N3O2
• Molecular Mass: 324.16204
• Monoisotopic Mass: 323.02283197
• SMILES: N(C(=O)c1c(ncc(c1)Cl)Cl)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(NC(=O)c1cc(Cl)cnc1Cl)Nc1ccc(cc1)C
• InChI: InChI=1S/C14H11Cl2N3O2/c1-8-2-4-10(5-3-8)18-14(21)19-13(20)11-6-9(15)7-17-12(11)16/h2-7H,1H3,(H2,18,19,20,21)
• InChIKey: IRAORTVTUYFSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichloropyridine-3-carbonyl)-1-(4-methylphenyl)urea
• IUPAC Traditional name: 3-(2,5-dichloropyridine-3-carbonyl)-1-(4-methylphenyl)urea
• Synonyms: N-[(2,5-dichloro-3-pyridyl)carbonyl]-N'-(4-methylphenyl)urea

Database IDs

• MDL Number: MFCD00221421
• PubChem SID: 162073863
• PubChem CID: 2800111

CALCULATED PROPERTIES

• Acid pKa: 6.7883797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.422581
• LogD (pH = 7.4): 2.7572885
• Log P: 3.4442089
• Molar Refractivity: 83.3893 cm^3
• Polarizability: 30.588572 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true