2-amino-4-(cyanomethyl)-6-(morpholin-4-yl)pyridine-3,5-dicarbonitrile

• ChemBase ID: 249910
• Molecular Formular: C13H12N6O
• Molecular Mass: 268.27398
• Monoisotopic Mass: 268.10725903
• SMILES: c1(nc(c(c(c1C#N)CC#N)C#N)N)N1CCOCC1
• Canonical SMILES: N#CCc1c(C#N)c(nc(c1C#N)N)N1CCOCC1
• InChI: InChI=1S/C13H12N6O/c14-2-1-9-10(7-15)12(17)18-13(11(9)8-16)19-3-5-20-6-4-19/h1,3-6H2,(H2,17,18)
• InChIKey: PJUMWCNIQWNQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(cyanomethyl)-6-(morpholin-4-yl)pyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-4-(cyanomethyl)-6-(morpholin-4-yl)pyridine-3,5-dicarbonitrile
• Synonyms: 2-amino-4-(cyanomethyl)-6-morpholin-4-ylpyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD02358948
• PubChem SID: 164305820
• PubChem CID: 4615395

CALCULATED PROPERTIES

• Acid pKa: 10.808713
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.41299275
• LogD (pH = 7.4): 0.41282615
• Log P: 0.41299543
• Molar Refractivity: 74.4617 cm^3
• Polarizability: 26.28815 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%