4-chloro-N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine | 1359691-50-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-chloro-N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
• CAS: 1359691-50-1
• 化学式: C₂₁H₂₂ClN₅O
• 分子量: 395.892
• InChiKey: HHIMNZGZSQKMNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  53.52
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4-chloro-N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine 、 3-氟-4-甲氧基苯胺 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium tert-butylate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 为溶剂， 生成 4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-2,4-diamine
  参考文献：
  名称：

  Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2

  摘要：

  GalR1 and GalR2 represent unique pharmacological targets for treatment of seizures and epilepsy. A novel series of 2,4,6-triaminopyrimidine derivatives were synthesized and found to have sub-micromolar affinity for GalR2. Optimization of a series of 2,4,6-triaminopyrimidines led to the discovery of several analogs with IC50 values ranging from 0.3 to 1 mu M. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.033
• 作为产物：
  描述：

  N-苯基哌嗪 在 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 正丁醇 为溶剂， 反应 0.5h， 生成 4-chloro-N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
  参考文献：
  名称：

  Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2

  摘要：

  GalR1 and GalR2 represent unique pharmacological targets for treatment of seizures and epilepsy. A novel series of 2,4,6-triaminopyrimidine derivatives were synthesized and found to have sub-micromolar affinity for GalR2. Optimization of a series of 2,4,6-triaminopyrimidines led to the discovery of several analogs with IC50 values ranging from 0.3 to 1 mu M. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.033