3-[(2H-1,3-benzodioxol-5-ylmethylidene)amino]-1-(2,6-dichloropyridin-4-yl)urea

• ChemBase ID: 84278
• Molecular Formular: C14H10Cl2N4O3
• Molecular Mass: 353.1602
• Monoisotopic Mass: 352.01299556
• SMILES: n1c(cc(cc1Cl)NC(=O)N/N=C/c1cc2c(cc1)OCO2)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10Cl2N4O3/c15-12-4-9(5-13(16)19-12)18-14(21)20-17-6-8-1-2-10-11(3-8)23-7-22-10/h1-6H,7H2,(H2,18,19,20,21)
• InChIKey: YNEHKGMMNCYIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174779
• PubChem SID: 162071394
• PubChem CID: 9582350

CALCULATED PROPERTIES

• Acid pKa: 11.060011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.070661
• LogD (pH = 7.4): 3.0705776
• Log P: 3.070664
• Molar Refractivity: 88.039 cm^3
• Polarizability: 32.25529 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true