2-amino-4-[(1Z)-1-cyano-2-(4-methoxyphenyl)eth-1-en-1-yl]-6-(morpholin-4-yl)pyridine-3,5-dicarbonitrile

• ChemBase ID: 249914
• Molecular Formular: C21H18N6O2
• Molecular Mass: 386.40662
• Monoisotopic Mass: 386.14912385
• SMILES: c1(c(nc(c(c1/C(=C/c1ccc(cc1)OC)/C#N)C#N)N)N1CCOCC1)C#N
• Canonical SMILES: COc1ccc(cc1)/C=C(/c1c(C#N)c(N)nc(c1C#N)N1CCOCC1)\C#N
• InChI: InChI=1S/C21H18N6O2/c1-28-16-4-2-14(3-5-16)10-15(11-22)19-17(12-23)20(25)26-21(18(19)13-24)27-6-8-29-9-7-27/h2-5,10H,6-9H2,1H3,(H2,25,26)/b15-10+
• InChIKey: KYVJSCFMDRRRJZ-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(1Z)-1-cyano-2-(4-methoxyphenyl)eth-1-en-1-yl]-6-(morpholin-4-yl)pyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-4-[(1Z)-1-cyano-2-(4-methoxyphenyl)eth-1-en-1-yl]-6-(morpholin-4-yl)pyridine-3,5-dicarbonitrile
• Synonyms: 2-amino-4-[1-cyano-2-(4-methoxyphenyl)vinyl]-6-morpholin-4-ylpyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD02370634
• PubChem SID: 164305824
• PubChem CID: 6235520

CALCULATED PROPERTIES

• Acid pKa: 18.793758
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.6151662
• LogD (pH = 7.4): 2.6151707
• Log P: 2.6151707
• Molar Refractivity: 111.0713 cm^3
• Polarizability: 40.09724 Å^3
• Polar Surface Area: 131.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%