Ethyl 4-{5-[(2-Ethoxy-5-Pyrimidinyl)Methyl]-2-[(4-Fluorobenzyl)Sulfanyl]-4-Oxo-1(4H)-Pyrimidinyl}Benzoate

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Properties Simple | Detailed

Formula C27H25FN4O4S
IUPAC Name ethyl 4-[5-[(2-ethoxypyrimidine-1,3-diium-5-id-5-yl)methyl]-2-[(4-fluorobenzene-5-id-1-yl)methylsulfanyl]-4-oxo-pyrimidin-3-ium-1-yl]benzoate
Molecular Mass 520.575 g·mol−1
Heat of Formation -456.3 ± 16.7 kJ·mol−1
Dipole Moment 6.99 ± 1.08 D
Volume 605.8 Å 3
Surface Area 457.01 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy 1.72 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[5-[(2-ethoxy-5-pyrimidinyl)methyl]-2-[(4-fluorophenyl)methylthio]-4-oxo-1-pyrimidinyl]benzoic acid ethyl ester
  • 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorobenzyl)thio]-4-keto-pyrimidin-1-yl]benzoic acid ethyl ester
  • ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-pyrimidin-1-yl]benzoate
  • ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate
InChIKey PTPNCCWOTBBVJR-UHFFFAOYSA-N
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