2-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 357576
• Molecular Formular: C12H14F3N3O3
• Molecular Mass: 305.2530696
• Monoisotopic Mass: 305.09872598
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C12H14F3N3O3/c1-7-16-5-8(11(20)17-7)4-10(19)18-2-3-21-9(6-18)12(13,14)15/h5,9H,2-4,6H2,1H3,(H,16,17,20)
• InChIKey: FUBSWKKCDFWVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.485147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55283695
• LogD (pH = 7.4): -0.5826884
• Log P: -0.5524342
• Molar Refractivity: 65.7836 cm^3
• Polarizability: 24.59599 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -1.74
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3