2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one | 1257599-41-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
• CAS: 1257599-41-9
• 化学式: C₁₁H₆ClF₄N₃O
• 分子量: 307.635
• InChiKey: MLJDIQDFDFCJIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  58.04
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (e)-3-甲氧基-2-(2-氯甲基苯基)-2-丙酸甲酯 、 2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以69.8%的产率得到methyl (E)-2-(2-(((2-((3-chloro-4-fluorophenyl)amino)-6-(trifluoromethyl)pyrimidin-4-yl)oxy)methyl)phenyl)-3-methoxyacrylate
  参考文献：
  名称：

  Synthesis and acaricidal activity of strobilurin-pyrimidine derivatives

  摘要：

  Pyriminostrobin, a new acaricide, was discovered in our previous studies. Because introducing fluorine into organic compounds can increase bioactivity, pyriminostrobin was modified as a series of strobilurin-pyrimidine derivatives for biological screening. The compounds were characterized by H-1 NMR, MS and elemental analysis. Preliminary bioassays demonstrated that compounds 7e and 7i exhibited significant control against Tetranychus cinnabarinus (Boisd.) at 0.625 mg L-1, and their acaricidal potencies were higher than pyriminostrobin in a greenhouse. The relationship between structure and acaricidal activity was also studied. (C) 2013 Chang-Ling Liu and Jun-Biao Chang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.10.006
• 作为产物：
  描述：

  3-氯-4-氟苯胺 在 盐酸 作用下， 以 水 、 甲苯 为溶剂， 反应 5.0h， 生成 2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
  参考文献：
  名称：

  Synthesis and acaricidal activity of strobilurin-pyrimidine derivatives

  摘要：

  Pyriminostrobin, a new acaricide, was discovered in our previous studies. Because introducing fluorine into organic compounds can increase bioactivity, pyriminostrobin was modified as a series of strobilurin-pyrimidine derivatives for biological screening. The compounds were characterized by H-1 NMR, MS and elemental analysis. Preliminary bioassays demonstrated that compounds 7e and 7i exhibited significant control against Tetranychus cinnabarinus (Boisd.) at 0.625 mg L-1, and their acaricidal potencies were higher than pyriminostrobin in a greenhouse. The relationship between structure and acaricidal activity was also studied. (C) 2013 Chang-Ling Liu and Jun-Biao Chang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.10.006