N-acetyl-N-[4-methyl-6-(3-phenyl-5-trifluoromethyl-1H-pyrazol-1-yl)pyrimidin-2-yl]acetamide | 1007302-28-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-acetyl-N-[4-methyl-6-(3-phenyl-5-trifluoromethyl-1H-pyrazol-1-yl)pyrimidin-2-yl]acetamide
• 英文别名: N-acetyl-N-[4-methyl-6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]acetamide
• CAS: 1007302-28-4
• 化学式: C₁₉H₁₆F₃N₅O₂
• 分子量: 403.364
• InChiKey: YEXUXTZVXQNNHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  81
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-acetyl-N-[4-methyl-6-(3-phenyl-5-trifluoromethyl-1H-pyrazol-1-yl)pyrimidin-2-yl]acetamide 在 水 、 sodium hydroxide 作用下， 反应 0.33h， 以97%的产率得到4-methyl-6-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-2-amine
  参考文献：
  名称：

  Fluoroalkyl-substituted lithium 1,3-diketonates in reactions with hetarylhydrazines

  摘要：

  Fluoroalkyl-substituted lithium 1,3-diketonates reacted with 4-hydrazinyl-6-methylpyrimidin-2-amine, 2,6-dimethylpyrimidin-4-ylhydrazine, 7-fluoroquinoxalin-6-ylhydrazine, and benzothiazol-2-ylhydrazine to give the corresponding hetaryl-substituted pyrazoles. The molecular and crystal structures of 4-methyl-6-(3-methyl-5-trifluoromethyl-1H-pyrazol-1-yl)pyrimidin-2-amine and 4-(5-difluoromethyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)-6-methylpyrimidin-2-amine were determined by X-ray analysis.

  DOI：

  10.1134/s1070428014060013
• 作为产物：
  描述：

  1-(2-amino-6-methylpyrimidin-4-yl)-3-phenyl-5-trifluoromethyl-4,5-dihydro-1H-pyrazol-5-ol 、 乙酸酐 反应 5.0h， 以98%的产率得到N-acetyl-N-[4-methyl-6-(3-phenyl-5-trifluoromethyl-1H-pyrazol-1-yl)pyrimidin-2-yl]acetamide
  参考文献：
  名称：

  Fluoroalkyl-substituted lithium 1,3-diketonates in reactions with hetarylhydrazines

  摘要：

  Fluoroalkyl-substituted lithium 1,3-diketonates reacted with 4-hydrazinyl-6-methylpyrimidin-2-amine, 2,6-dimethylpyrimidin-4-ylhydrazine, 7-fluoroquinoxalin-6-ylhydrazine, and benzothiazol-2-ylhydrazine to give the corresponding hetaryl-substituted pyrazoles. The molecular and crystal structures of 4-methyl-6-(3-methyl-5-trifluoromethyl-1H-pyrazol-1-yl)pyrimidin-2-amine and 4-(5-difluoromethyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)-6-methylpyrimidin-2-amine were determined by X-ray analysis.

  DOI：

  10.1134/s1070428014060013