2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase ID: 521336
• Molecular Formular: C13H14F3N5O3
• Molecular Mass: 345.2771696
• Monoisotopic Mass: 345.10487399
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O3/c1-7-4-8(13(14,15)16)20-9(19-7)2-3-17-10(22)6-21-11(23)5-18-12(21)24/h4H,2-3,5-6H2,1H3,(H,17,22)(H,18,24)
• InChIKey: WWCKPVKRCYVYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.362789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16249149
• LogD (pH = 7.4): -0.16251999
• Log P: -0.1624729
• Molar Refractivity: 74.4265 cm^3
• Polarizability: 27.629034 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -2.23
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6