2,6-dichloro-N-(2,6-dimethylmorpholine-4-carboximidoyl)pyridine-4-carboxamide

• ChemBase ID: 82263
• Molecular Formular: C13H16Cl2N4O2
• Molecular Mass: 331.19774
• Monoisotopic Mass: 330.06503113
• SMILES: N(C(=N)N1CC(C)OC(C1)C)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CC1OC(C)CN(C1)C(=N)NC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C13H16Cl2N4O2/c1-7-5-19(6-8(2)21-7)13(16)18-12(20)9-3-10(14)17-11(15)4-9/h3-4,7-8H,5-6H2,1-2H3,(H2,16,18,20)
• InChIKey: XRNCTGCZNCSMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(2,6-dimethylmorpholine-4-carboximidoyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(2,6-dimethylmorpholine-4-carboximidoyl)pyridine-4-carboxamide
• Synonyms: N4-[(2,6-dimethylmorpholino)(imino)methyl]-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00816932
• PubChem SID: 162069382
• PubChem CID: 2778296

CALCULATED PROPERTIES

• Acid pKa: 9.981533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7964793
• LogD (pH = 7.4): 2.126376
• Log P: 2.1337833
• Molar Refractivity: 93.5298 cm^3
• Polarizability: 30.99814 Å^3
• Polar Surface Area: 78.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true