2-[(allyl)(5-allyl-2-methyl-6-(trifluoromethyl)-pyrimidin-4-yl)amino]-N-cyclohexyl-2-cyclopropylacetamide | 946088-49-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-[(allyl)(5-allyl-2-methyl-6-(trifluoromethyl)-pyrimidin-4-yl)amino]-N-cyclohexyl-2-cyclopropylacetamide
• 英文别名: N-cyclohexyl-2-cyclopropyl-2-[[2-methyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]-prop-2-enylamino]acetamide
• CAS: 946088-49-9
• 化学式: C₂₃H₃₁F₃N₄O
• 分子量: 436.521
• InChiKey: LSKIECOOVYYUPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-[(allyl)(5-allyl-2-methyl-6-(trifluoromethyl)-pyrimidin-4-yl)amino]-N-cyclohexyl-2-cyclopropylacetamide 在 Hoveyda-Grubbs catalyst second generation 作用下， 以 甲苯 为溶剂， 反应 48.0h， 以53%的产率得到N-cyclohexyl-2-cyclopropyl-2-(2-methyl-4-(trifluoromethyl)-7,8-dihydro-pyrimido[4,5-b]azepin-9-yl)acetamide
  参考文献：
  名称：

  New Ugi-Smiles-Metathesis Strategy toward the Synthesis of Pyrimido Azepines

  摘要：

  A new strategy involving Ugi-Smiles coupling followed by ring-closure metathesis is described herein for the preparation of pyrimidine-fused heterocyclic scaffolds. The scope of this sequence is presented in relation with the heteroatom effect observed in the Ugi-Smiles coupling.

  DOI：

  10.1021/jo070706c
• 作为产物：
  描述：

  ethyl 2-(2,2,2-trifluoroacetyl)pent-4-enoate 在 sodium ethanolate 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 96.0h， 生成 2-[(allyl)(5-allyl-2-methyl-6-(trifluoromethyl)-pyrimidin-4-yl)amino]-N-cyclohexyl-2-cyclopropylacetamide
  参考文献：
  名称：

  New Ugi-Smiles-Metathesis Strategy toward the Synthesis of Pyrimido Azepines

  摘要：

  A new strategy involving Ugi-Smiles coupling followed by ring-closure metathesis is described herein for the preparation of pyrimidine-fused heterocyclic scaffolds. The scope of this sequence is presented in relation with the heteroatom effect observed in the Ugi-Smiles coupling.

  DOI：

  10.1021/jo070706c