2-mercapto-4,6-bis(trifluoromethyl)pyrimidine | 402520-53-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-mercapto-4,6-bis(trifluoromethyl)pyrimidine
• 英文别名: 4,6-Bis(trifluoromethyl)pyrimidine-2(1H)-thione；4,6-bis(trifluoromethyl)-1H-pyrimidine-2-thione
• CAS: 402520-53-0
• 化学式: C₆H₂F₆N₂S
• 分子量: 248.152
• InChiKey: PLBRVCYOZLTRFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  56.5
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4,6-dihydroxy-4,6-bis(trifluoromethyl)hexahydropyrimidin-2-thione 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以62%的产率得到2-mercapto-4,6-bis(trifluoromethyl)pyrimidine
  参考文献：
  名称：

  摘要：

  Hexafluoroacetylacetone reacts with urea (thiourea) to yield respectively 4,6-bis(hydroxy)-4,6-bis(trifluoromethyl)hexahydropyrimidin-2-one(thione). The dehydration of the products and also reaction of nonsymmetrical fluoroalkyl-containing 1,3-diketones with urea (thiourea) afford substituted pyrimidines. The condensation of fluorinated 3-oxoesters and 1,3-diketones with benzaldehyde and urea (thiourea) results in 5-alkoxycarbonyl(acyl)-4-hydroxy-2-oxo(thioxo)-6-phenyl-4-fluoroalkylhexahydropyrimidines that on dehydration furnish 5-alkoxycarbonyl(acyl)-2-oxo(thioxo)-4-phenyl-6-fluoroalkyltetrahydropyrimidines. Ethyl 7-nonafluorobutyl-5-phenyl-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carboxylate hydrobromide forms in reaction of dibromoethane with ethyl ether of 2-thioxo-4-phenyl-6-nonafluorobutyltetrahydropyrimidine.

  DOI：

  10.1023/a:1012473901354

文献信息

• ——
  作者：O. G. Kuzueva、Ya. V. Burgart、V. I. Saloutin、O. N. Chupakhin

  DOI：10.1023/a:1013235901570

  日期：——
• ——
  作者：Ya.V. Burgart、O.G. Kuzueva、M.V. Pryadeina、C.O. Kappe、V.I. Saloutin

  DOI：10.1023/a:1012473901354

  日期：——

  Hexafluoroacetylacetone reacts with urea (thiourea) to yield respectively 4,6-bis(hydroxy)-4,6-bis(trifluoromethyl)hexahydropyrimidin-2-one(thione). The dehydration of the products and also reaction of nonsymmetrical fluoroalkyl-containing 1,3-diketones with urea (thiourea) afford substituted pyrimidines. The condensation of fluorinated 3-oxoesters and 1,3-diketones with benzaldehyde and urea (thiourea) results in 5-alkoxycarbonyl(acyl)-4-hydroxy-2-oxo(thioxo)-6-phenyl-4-fluoroalkylhexahydropyrimidines that on dehydration furnish 5-alkoxycarbonyl(acyl)-2-oxo(thioxo)-4-phenyl-6-fluoroalkyltetrahydropyrimidines. Ethyl 7-nonafluorobutyl-5-phenyl-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carboxylate hydrobromide forms in reaction of dibromoethane with ethyl ether of 2-thioxo-4-phenyl-6-nonafluorobutyltetrahydropyrimidine.