1-(4-ethoxy-2-fluorophenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase ID: 591253
• Molecular Formular: C16H20FN5O3
• Molecular Mass: 349.3601032
• Monoisotopic Mass: 349.15501775
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H20FN5O3/c1-3-25-11-4-5-13(12(17)9-11)21-16(24)19-7-6-18-15-20-10(2)8-14(23)22-15/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,21,24)(H2,18,20,22,23)
• InChIKey: PQTIUCQZMZJWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-fluorophenyl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC Traditional name: 1-(4-ethoxy-2-fluorophenyl)-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.851479
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.94356614
• LogD (pH = 7.4): 0.9519184
• Log P: 0.9656197
• Molar Refractivity: 92.6958 cm^3
• Polarizability: 33.63594 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.87
• LOG S: -2.49
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 7