1-{2-Fluoro-4-[(5-Methyl-5H-Pyrrolo[3,2-D]Pyrimidin-4-Yl)Oxy]Phenyl}-3-[3-(Trifluoromethyl)Phenyl]Urea

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Formula C21H15F4N5O2
IUPAC Name 1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-5-ium-4a-ylium-4-yl)oxy-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Molecular Mass 445.370 g·mol−1
Heat of Formation -698.6 ± 16.7 kJ·mol−1
Dipole Moment 7.49 ± 1.08 D
Volume 465.82 Å 3
Surface Area 422.13 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy 2.20 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[2-fluoro-4-(5-methylpyrrolo[2,3-e]pyrimidin-4-yl)oxy-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
  • 1-[2-fluoro-4-(5-methylpyrrolo[2,3-e]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
  • 1-[2-fluoro-4-[(5-methyl-4-pyrrolo[2,3-e]pyrimidinyl)oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
InChIKey TWOLOZGQZKJZKJ-UHFFFAOYSA-N
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