tert-butyl (R)-3-methyl-4-(1-methyl-6-oxo-2-((2-(trifluoromethyl)phenoxy)methyl)-1,6-dihydropyrimidin-4-yl)piperazine-1-carboxylate | 1191919-41-1

• 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: tert-butyl (R)-3-methyl-4-(1-methyl-6-oxo-2-((2-(trifluoromethyl)phenoxy)methyl)-1,6-dihydropyrimidin-4-yl)piperazine-1-carboxylate
• CAS: 1191919-41-1
• 化学式: C₂₃H₂₉F₃N₄O₄
• 分子量: 482.503
• InChiKey: JDPPXSHEAYZEER-OAHLLOKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.82
• 重原子数：
  34.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  76.9
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-3-methyl-4-(1-methyl-6-oxo-2-((2-(trifluoromethyl)phenoxy)methyl)-1,6-dihydropyrimidin-4-yl)piperazine-1-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 以80%的产率得到(R)-3-methyl-6-(2-methylpiperazin-1-yl)-2-((2-(trifluoromethyl)phenoxy)methyl)pyrimidin-4(3H)-one
  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：

  6-chloro-3-methyl-2-((2-(trifluoromethyl)phenoxy)methyl)pyrimidin-4(3H)-one 、 (R)-4-Boc-2-甲基哌嗪 在 三乙胺 作用下， 以 二甲基亚砜 为溶剂， 以72%的产率得到tert-butyl (R)-3-methyl-4-(1-methyl-6-oxo-2-((2-(trifluoromethyl)phenoxy)methyl)-1,6-dihydropyrimidin-4-yl)piperazine-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