tert-butyl (R)-4-(6-chloro-2-(3-chlorophenethyl)pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate | 1191918-76-9

• 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: tert-butyl (R)-4-(6-chloro-2-(3-chlorophenethyl)pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
• CAS: 1191918-76-9
• 化学式: C₂₂H₂₈Cl₂N₄O₂
• 分子量: 451.396
• InChiKey: OVPJWOUSKOXLIQ-OAHLLOKOSA-N

物化性质

• 沸点：
  569.1±50.0 °C(predicted)
• 密度：
  1.240±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.01
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  58.56
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-4-(6-chloro-2-(3-chlorophenethyl)pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate 在 potassium trimethylsilonate 作用下， 以 二甲基亚砜 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of piperazinylpyrimidinones as novel selective 5-HT2C agonists

  摘要：

  This Letter reports the design and synthesis of several novel series of piperazinyl pyrimidinones as 5-HT2C agonists. Several of the compounds presented exhibit good in vitro potency and selectivity over the closely related 5-HT2A and 5-HT2B receptors. Compound 11 was active in in vivo models of stress urinary incontinence. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.133
• 作为产物：
  描述：

  2-(3-chlorophenethyl)-4,6-dichloropyrimidine 、 (R)-4-Boc-2-甲基哌嗪 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 tert-butyl (R)-4-(6-chloro-2-(3-chlorophenethyl)pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
  参考文献：
  名称：

  Design and synthesis of piperazinylpyrimidinones as novel selective 5-HT2C agonists

  摘要：

  This Letter reports the design and synthesis of several novel series of piperazinyl pyrimidinones as 5-HT2C agonists. Several of the compounds presented exhibit good in vitro potency and selectivity over the closely related 5-HT2A and 5-HT2B receptors. Compound 11 was active in in vivo models of stress urinary incontinence. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.133