2-[(3-{4-[2-Tert-Butyl-6-(Trifluoromethyl)Pyrimidin-4-Yl]Piperazin-1-Yl}Propyl)Sulfanyl]Pyrimidin-4-Ol

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Properties Simple | Detailed

Formula C20H27F3N6OS+
IUPAC Name 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]pyrimidin-4-one
Molecular Mass 456.528 g·mol−1
Heat of Formation -638.5 ± 16.7 kJ·mol−1
Dipole Moment 2.39 ± 1.08 D
Volume 526.27 Å 3
Surface Area 459.81 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)-4-pyrimidinyl]-1-piperazinyl]propylthio]-3h-pyrimidin-4-one
  • 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-3h-pyrimidin-4-one
  • 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylthio]-3h-pyrimidin-4-one
InChIKey KXVAICSRMHXLJN-UHFFFAOYSA-N
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