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

• ChemBase ID: 86347
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: n1c(cc(nc1N/C=C(/C(=O)c1c(oc(c1)C(C)(C)C)C)\C#N)C)Cl
• Canonical SMILES: N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1cc(oc1C)C(C)(C)C
• InChI: InChI=1S/C18H19ClN4O2/c1-10-6-15(19)23-17(22-10)21-9-12(8-20)16(24)13-7-14(18(3,4)5)25-11(13)2/h6-7,9H,1-5H3,(H,21,22,23)
• InChIKey: HZWCMVQJAGIXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00817066
• PubChem SID: 162073463
• PubChem CID: 2798534

CALCULATED PROPERTIES

• Acid pKa: 9.805644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4578001
• LogD (pH = 7.4): 3.4570365
• Log P: 3.4586663
• Molar Refractivity: 99.4047 cm^3
• Polarizability: 35.962616 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true