N-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-3,3-diethoxypropanamide

• ChemBase ID: 86594
• Molecular Formular: C13H18Cl2N4O4
• Molecular Mass: 365.21242
• Monoisotopic Mass: 364.07051044
• SMILES: n1c(cc(cc1Cl)NC(=O)NNC(=O)CC(OCC)OCC)Cl
• Canonical SMILES: CCOC(CC(=O)NNC(=O)Nc1cc(Cl)nc(c1)Cl)OCC
• InChI: InChI=1S/C13H18Cl2N4O4/c1-3-22-12(23-4-2)7-11(20)18-19-13(21)16-8-5-9(14)17-10(15)6-8/h5-6,12H,3-4,7H2,1-2H3,(H,18,20)(H2,16,17,19,21)
• InChIKey: SBUPVQAYRZOYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-3,3-diethoxypropanamide
• IUPAC Traditional name: N-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-3,3-diethoxypropanamide
• Synonyms: N1-(2,6-dichloro-4-pyridyl)-2-(3,3-diethoxypropanoyl)hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00110405
• PubChem SID: 162073710
• PubChem CID: 2799518

CALCULATED PROPERTIES

• Acid pKa: 8.68175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7738891
• LogD (pH = 7.4): 1.7545953
• Log P: 1.7741423
• Molar Refractivity: 88.47 cm^3
• Polarizability: 33.202927 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true