N-[4-(4-fluorophenyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

• ChemBase ID: 168982
• Molecular Formular: C18H22FN3O3S
• Molecular Mass: 379.4489832
• Monoisotopic Mass: 379.1365908
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/CO)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: OC/C=C/c1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3S/c1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25/h5-10,12,23H,11H2,1-4H3/b6-5+
• InChIKey: QTIDQWZUENCPMU-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-fluorophenyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[4-(4-fluorophenyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide
• Synonyms: N-[4-(4-Fluorophenyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-6-isopropyl-2-pyrimidinyl]-N-methyl-methanesulfonamide; N-[4-(4-Fluorophenyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-methanesulfonamide

Database IDs

• CAS Number: 910867-08-2
• PubChem SID: 162263114
• PubChem CID: 11852645

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.618462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7185726
• LogD (pH = 7.4): 2.7185726
• Log P: 2.7185726
• Molar Refractivity: 100.1562 cm^3
• Polarizability: 39.565506 Å^3
• Polar Surface Area: 83.39 Å^2

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - F595460

Rosuvastatin (R700500) intermediate.