1-{[2-(3-fluorophenoxymethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-3,3-dimethylurea

• ChemBase ID: 480212
• Molecular Formular: C15H17FN4O3
• Molecular Mass: 320.3188832
• Monoisotopic Mass: 320.12846864
• SMILES: [nH]1c(=O)cc(nc1COc1cc(F)ccc1)CNC(=O)N(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1nc(CNC(=O)N(C)C)cc(=O)[nH]1
• InChI: InChI=1S/C15H17FN4O3/c1-20(2)15(22)17-8-11-7-14(21)19-13(18-11)9-23-12-5-3-4-10(16)6-12/h3-7H,8-9H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: NZNSNVOHJGMSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3-fluorophenoxymethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{[2-(3-fluorophenoxymethyl)-6-oxo-1H-pyrimidin-4-yl]methyl}-3,3-dimethylurea
• Synonyms: N'-({2-[(3-fluorophenoxy)methyl]-6-oxo-1,6-dihydropyrimidin-4-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.72616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1312266
• LogD (pH = 7.4): 0.11376149
• Log P: 0.1314557
• Molar Refractivity: 82.4624 cm^3
• Polarizability: 30.66307 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.55
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5