3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile

• ChemBase ID: 86348
• Molecular Formular: C20H14Cl2N4O2
• Molecular Mass: 413.25676
• Monoisotopic Mass: 412.04938107
• SMILES: n1c(cc(nc1N/C=C(/C(=O)c1c(oc(c1)c1ccc(cc1)Cl)C)\C#N)C)Cl
• Canonical SMILES: N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1cc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H14Cl2N4O2/c1-11-7-18(22)26-20(25-11)24-10-14(9-23)19(27)16-8-17(28-12(16)2)13-3-5-15(21)6-4-13/h3-8,10H,1-2H3,(H,24,25,26)
• InChIKey: VTPGRXNOPHIMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
• IUPAC Traditional name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
• Synonyms: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-{[5-(4-chlorophenyl)-2-methyl-3-furyl]carbonyl}acrylonitrile

Database IDs

• MDL Number: MFCD00832876
• PubChem SID: 162073464
• PubChem CID: 2798537

CALCULATED PROPERTIES

• Acid pKa: 9.805199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.164014
• LogD (pH = 7.4): 4.1632485
• Log P: 4.1648803
• Molar Refractivity: 110.6798 cm^3
• Polarizability: 41.464638 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true