N4-Ethyl-N2-(2-fluoro-phenyl)-5-nitro-pyrimidine-2,4-diamine | 904913-81-1

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: N4-Ethyl-N2-(2-fluoro-phenyl)-5-nitro-pyrimidine-2,4-diamine
• 英文别名: N⁴-Ethyl-N²-(2-fluoro-phenyl)-5-nitro-pyrimidine-2,4-diamine
• CAS: 904913-81-1
• 化学式: C₁₂H₁₂FN₅O₂
• 分子量: 277.258
• InChiKey: UNWBLNJWMHCNQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  20.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  92.98
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N4-Ethyl-N2-(2-fluoro-phenyl)-5-nitro-pyrimidine-2,4-diamine 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 1.5h， 生成 N⁴-Ethyl-N²-(2-fluoro-phenyl)-pyrimidine-2,4,5-triamine
  参考文献：
  名称：

  The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-α production

  摘要：

  A series of C-2, C-8, and N-9 trisubstituted purine based inhibitors of TNF-alpha production are described. The most potent analogs showed low nanomolar activity against LPS-induced TNF-alpha production in a THP-1 cell based assay. The SAR of the series was optimized with the aid of X-ray co-crystal structures of these inhibitors bound with mutated p38 (mp38).

  DOI：

  10.1016/j.bmcl.2006.05.050
• 作为产物：
  描述：

  (2-chloro-5-nitro-pyrimidin-4-yl)-ethyl-amine 、 2-氟苯胺 生成 N4-Ethyl-N2-(2-fluoro-phenyl)-5-nitro-pyrimidine-2,4-diamine
  参考文献：
  名称：

  The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-α production

  摘要：

  A series of C-2, C-8, and N-9 trisubstituted purine based inhibitors of TNF-alpha production are described. The most potent analogs showed low nanomolar activity against LPS-induced TNF-alpha production in a THP-1 cell based assay. The SAR of the series was optimized with the aid of X-ray co-crystal structures of these inhibitors bound with mutated p38 (mp38).

  DOI：

  10.1016/j.bmcl.2006.05.050