4-[(4-fluorophenyl)sulfanyl]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine

• ChemBase ID: 591342
• Molecular Formular: C15H14F4N4OS
• Molecular Mass: 374.3564728
• Monoisotopic Mass: 374.08244497
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)cc(nc1N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(nc(n1)N)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14F4N4OS/c16-9-1-3-10(4-2-9)25-13-7-12(21-14(20)22-13)23-5-6-24-11(8-23)15(17,18)19/h1-4,7,11H,5-6,8H2,(H2,20,21,22)
• InChIKey: NBCWOPNJYITHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)sulfanyl]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[(4-fluorophenyl)sulfanyl]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• Synonyms: 4-[(4-fluorophenyl)thio]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.493984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.298137
• LogD (pH = 7.4): 4.2694607
• Log P: 4.3243685
• Molar Refractivity: 89.5196 cm^3
• Polarizability: 31.770096 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.42
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4