3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propane-1-sulfonyl)prop-2-enenitrile

• ChemBase ID: 82472
• Molecular Formular: C11H13ClN4O2S
• Molecular Mass: 300.76452
• Monoisotopic Mass: 300.04477436
• SMILES: S(=O)(=O)(/C(=C/Nc1nc(cc(n1)C)Cl)/C#N)CCC
• Canonical SMILES: CCCS(=O)(=O)/C(=C/Nc1nc(C)cc(n1)Cl)/C#N
• InChI: InChI=1S/C11H13ClN4O2S/c1-3-4-19(17,18)9(6-13)7-14-11-15-8(2)5-10(12)16-11/h5,7H,3-4H2,1-2H3,(H,14,15,16)
• InChIKey: MGNHQAIXJGKVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propane-1-sulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propane-1-sulfonyl)prop-2-enenitrile
• Synonyms: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(propylsulphonyl)acrylonitrile

Database IDs

• MDL Number: MFCD00107832
• PubChem SID: 162069591
• PubChem CID: 2778615

CALCULATED PROPERTIES

• Acid pKa: 9.187219
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96818495
• LogD (pH = 7.4): 0.9623651
• Log P: 0.9690557
• Molar Refractivity: 76.4865 cm^3
• Polarizability: 28.320904 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true