4-trifluoromethyl-6,8-dimethyl-3-phenyl-1,4,5,6,7,8-hexahydropyrimido[4,5-c]pyridazine-5,7-dione | 914081-10-0

• 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: 4-trifluoromethyl-6,8-dimethyl-3-phenyl-1,4,5,6,7,8-hexahydropyrimido[4,5-c]pyridazine-5,7-dione
• CAS: 914081-10-0
• 化学式: C₁₅H₁₃F₃N₄O₂
• 分子量: 338.289
• InChiKey: VBWYIVBSLIZVCW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.56
• 重原子数：
  24.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  68.39
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4-trifluoromethyl-6,8-dimethyl-3-phenyl-1,4,5,6,7,8-hexahydropyrimido[4,5-c]pyridazine-5,7-dione 、 碘甲烷 在 sodium hydride 作用下， 以 various solvent(s) 为溶剂， 反应 4.5h， 以33%的产率得到4-trifluoromethyl-1,6,8-trimethyl-3-phenyl-1,4,5,6,7,8-hexahydropyrimido[4,5-c]pyridazine-5,7-dione
  参考文献：
  名称：

  Synthesis of 4-Trifluoromethylpyrimido[4,5-c]pyridazine-5,7-diones from Uracils

  摘要：

  The reaction of 6-hydrazinouracils (1) with 3-aryl-1,1,1-trifluoropropane-2,3-dione monohydrates (2) in refluxing ethanol in the presence of p-toluenesulfonic acid gave regioselectively 3-aryl-4-trifluoromethyl-5,6,7,8-tetrahydropyrimido[4,5-c]pyridazine-5,7-diones (4a-e) in moderate yields. The location of a trifluoromethyl group at the C4 position was elucidated on the basis of the chemical transformation of the derivatives.

  DOI：

  10.3987/com-06-10781
• 作为产物：
  描述：

  4-trifluoromethyl-4-hydroxy-6,8-dimethyl-3-phenyl-1,4,5,6,7,8-hexahydropyrimido[4,5-c]pyridazine-5,7-dione 在 sodium tetrahydroborate 、 乙酸酐 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 11.5h， 生成 4-trifluoromethyl-6,8-dimethyl-3-phenyl-1,4,5,6,7,8-hexahydropyrimido[4,5-c]pyridazine-5,7-dione
  参考文献：
  名称：

  Synthesis of 4-Trifluoromethylpyrimido[4,5-c]pyridazine-5,7-diones from Uracils

  摘要：

  The reaction of 6-hydrazinouracils (1) with 3-aryl-1,1,1-trifluoropropane-2,3-dione monohydrates (2) in refluxing ethanol in the presence of p-toluenesulfonic acid gave regioselectively 3-aryl-4-trifluoromethyl-5,6,7,8-tetrahydropyrimido[4,5-c]pyridazine-5,7-diones (4a-e) in moderate yields. The location of a trifluoromethyl group at the C4 position was elucidated on the basis of the chemical transformation of the derivatives.

  DOI：

  10.3987/com-06-10781