2-chloro-6-(2,6-dimethylmorpholin-4-yl)-4-methylpyridine-3-carbonitrile

• ChemBase ID: 84228
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: n1c(c(c(cc1N1CC(C)OC(C1)C)C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)N1CC(C)OC(C1)C
• InChI: InChI=1S/C13H16ClN3O/c1-8-4-12(16-13(14)11(8)5-15)17-6-9(2)18-10(3)7-17/h4,9-10H,6-7H2,1-3H3
• InChIKey: RFUFJPWPYRARHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2,6-dimethylmorpholin-4-yl)-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(2,6-dimethylmorpholin-4-yl)-4-methylpyridine-3-carbonitrile
• Synonyms: 2-chloro-6-(2,6-dimethylmorpholino)-4-methylnicotinonitrile

Database IDs

• MDL Number: MFCD00663187
• PubChem SID: 162071344
• PubChem CID: 2781693

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2664626
• LogD (pH = 7.4): 3.2664638
• Log P: 3.2664638
• Molar Refractivity: 73.1842 cm^3
• Polarizability: 27.151302 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true