4-hydroxy-6-phenyl-5-(2,2,2-trifluoroacetyl)-4-trifluoromethylhexahydropyrimidine-2-thione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-hydroxy-6-phenyl-5-(2,2,2-trifluoroacetyl)-4-trifluoromethylhexahydropyrimidine-2-thione
• 英文别名: 4-Hydroxy-5-trifluoroacetyl-4-trifluoromethyl-6-phenylhexahydropyrimidin-2-thione；2,2,2-trifluoro-1-[4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]ethanone
• 化学式: C₁₃H₁₀F₆N₂O₂S
• 分子量: 372.291
• InChiKey: KLEHINJTODMJFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  93.4
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  六氟乙酰丙酮 、 苯甲醛 、 硫脲 在 1-butyl-3-methylimidazolium Tetrafluoroborate 作用下， 反应 0.5h， 以88%的产率得到4-hydroxy-6-phenyl-5-(2,2,2-trifluoroacetyl)-4-trifluoromethylhexahydropyrimidine-2-thione
  参考文献：
  名称：

  One-step solvent-free synthesis of fluoroalkyl-substituted 4-hydroxy-2-oxo(thioxo)hexahydropyrimidines in the presence of 1-butyl-3-methylimidazolium tetrafluoroborate

  摘要：

  A convenient procedure has been developed for the synthesis of fluoroalkyl-substituted 6-aryl-4-hydroxy-2-oxo-(thioxo)hexahydropyrimidine derivatives by three-component condensation of fluorinated beta-dicarbonyl compounds with aromatic aldehydes and urea or thiourea in the absence of a solvent using 6 mol% of 1-butyl-3-methylimidazolium tetrafluoroborate as catalyst.

  DOI：

  10.1134/s1070428006090259