1-acetyl-1-benzyl-3-(2,6-dichloropyridin-4-yl)urea

• ChemBase ID: 82933
• Molecular Formular: C15H13Cl2N3O2
• Molecular Mass: 338.18862
• Monoisotopic Mass: 337.03848203
• SMILES: N(C(=O)Nc1cc(nc(c1)Cl)Cl)(C(=O)C)Cc1ccccc1
• Canonical SMILES: O=C(N(C(=O)C)Cc1ccccc1)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H13Cl2N3O2/c1-10(21)20(9-11-5-3-2-4-6-11)15(22)18-12-7-13(16)19-14(17)8-12/h2-8H,9H2,1H3,(H,18,19,22)
• InChIKey: VGRDVMCERADQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1-benzyl-3-(2,6-dichloropyridin-4-yl)urea
• IUPAC Traditional name: 1-acetyl-1-benzyl-3-(2,6-dichloropyridin-4-yl)urea
• Synonyms: N-acetyl-N-benzyl-N'-(2,6-dichloro-4-pyridyl)urea

Database IDs

• MDL Number: MFCD00219828
• PubChem SID: 162070052
• PubChem CID: 2779325

CALCULATED PROPERTIES

• Acid pKa: 11.814678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2449393
• LogD (pH = 7.4): 3.2449236
• Log P: 3.2449393
• Molar Refractivity: 88.2482 cm^3
• Polarizability: 32.72957 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true