2-Hydroxyethyl (4R)-4-(4-Cyanophenyl)-6-Methyl-2-Oxo-1-[3-(Trifluoromethyl)Phenyl]-1,2,3,4-Tetrahydro-5-Pyrimidinecarboxylate

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Properties Simple | Detailed

Formula C22H18F3N3O4
IUPAC Name 2-hydroxyethyl (6r)-6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
Molecular Mass 445.391 g·mol−1
Heat of Formation -1019.8 ± 16.7 kJ·mol−1
Dipole Moment 1.43 ± 1.08 D
Volume 489.14 Å 3
Surface Area 399.82 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy 1.91 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-(4-cyanophenyl)-2-keto-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidine-5-carboxylic acid 2-hydroxyethyl ester
  • (4r)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidine-5-carboxylic acid 2-hydroxyethyl ester
  • 2-hydroxyethyl (4r)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidine-5-carboxylate
InChIKey XERLAFZWYABQAT-LJQANCHMSA-N
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