3-{5-Chloro-4-[(2,4-Difluorobenzyl)Oxy]-6-Oxo-1(6H)-Pyrimidinyl}-N-(2-Hydroxyethyl)-4-Methylbenzamide

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Properties Simple | Detailed

Formula C21H18ClF2N3O4+
IUPAC Name 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-pyrimidin-1-ium-5-id-1-yl]-n-(2-hydroxyethyl)-4-methyl-benzamide
Molecular Mass 449.835 g·mol−1
Heat of Formation -831.9 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 485.63 Å 3
Surface Area 430.31 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy 1.95 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[5-chloro-4-(2,4-difluorobenzyl)oxy-6-keto-pyrimidin-1-yl]-n-(2-hydroxyethyl)-4-methyl-benzamide
  • 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyrimidinyl]-n-(2-hydroxyethyl)-4-methylbenzamide
  • 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-pyrimidin-1-yl]-n-(2-hydroxyethyl)-4-methyl-benzamide
InChIKey XIPYKUQAZQIESI-UHFFFAOYSA-N
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