4-N,6-N-bis(4-chlorophenyl)pyrimidine-4,5,6-triamine | 889605-60-1

• 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: 4-N,6-N-bis(4-chlorophenyl)pyrimidine-4,5,6-triamine
• CAS: 889605-60-1
• 化学式: C₁₆H₁₃Cl₂N₅
• 分子量: 346.219
• InChiKey: CTPIYWKXKGPKKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  75.9
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-N,6-N-bis(4-chlorophenyl)pyrimidine-4,5,6-triamine 、 邻氯苯甲酰氯 生成
  参考文献：
  名称：

  Development of a Practical and Efficient Synthesis of CP-945,598-01, a CB₁ Antagonist for the Treatment of Obesity

  摘要：

  Development of an efficient bond-forming sequence and optimization of reaction conditions are described for the synthesis of CP-945,598-01 (1 center dot HCl), a CB1 antagonist in clinical studies for the treatment of obesity. Reordering of the bond-forming sequence provided a more efficient synthesis and avoided the use of phosphorous oxychloride. A telescoped reaction sequence (4 -> 9) was developed to avoid a problematic isolation. Product isolation. were developed so as to provide efficient throughput by minimizing solvent volumes and avoiding slow filtrations.

  DOI：

  10.1021/op800255j
• 作为产物：
  描述：

  4,6-二氯-5-氨基嘧啶 、 4-氯苯胺盐酸盐 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 24.0h， 以88%的产率得到6-chloro-N4-(4-chlorophenyl)-4,5-pyrimidinediamine hydrochloride
  参考文献：
  名称：

  Development of a Practical and Efficient Synthesis of CP-945,598-01, a CB₁ Antagonist for the Treatment of Obesity

  摘要：

  Development of an efficient bond-forming sequence and optimization of reaction conditions are described for the synthesis of CP-945,598-01 (1 center dot HCl), a CB1 antagonist in clinical studies for the treatment of obesity. Reordering of the bond-forming sequence provided a more efficient synthesis and avoided the use of phosphorous oxychloride. A telescoped reaction sequence (4 -> 9) was developed to avoid a problematic isolation. Product isolation. were developed so as to provide efficient throughput by minimizing solvent volumes and avoiding slow filtrations.

  DOI：

  10.1021/op800255j