2-methylsulfanyl-4,6-bis[3-(6-fluoro-2-phenylpyrimidin-4-yloxy)phenoxy]pyrimidine | 1260029-64-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-methylsulfanyl-4,6-bis[3-(6-fluoro-2-phenylpyrimidin-4-yloxy)phenoxy]pyrimidine
• 英文别名: 4,6-Bis[3-(6-fluoro-2-phenylpyrimidin-4-yl)oxyphenoxy]-2-methylsulfanylpyrimidine；4,6-bis[3-(6-fluoro-2-phenylpyrimidin-4-yl)oxyphenoxy]-2-methylsulfanylpyrimidine
• CAS: 1260029-64-8
• 化学式: C₃₇H₂₄F₂N₆O₄S
• 分子量: 686.698
• InChiKey: AQSBNPPMPVSKTD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.2
• 重原子数：
  50
• 可旋转键数：
  11
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  140
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  2-methylsulfanyl-4,6-bis[3-(6-fluoro-2-phenylpyrimidin-4-yloxy)phenoxy]pyrimidine 、 3,3'-dihydroxydiphenyl ether 在 18-冠醚-6 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 以59%的产率得到4,6,16,18,28,30-hexaaza-5,29-diphenyl-17-methylsulfanyl-2,8,14,20,26,32,38-heptaoxacalix[7]-arene
  参考文献：
  名称：

  Odd-Numbered Oxacalix[n]arenes (n = 5, 7): Synthesis and Solid-State Structures

  摘要：

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.

  DOI：

  10.1021/ol1026969
• 作为产物：
  描述：

  4,6-bis(3-hydroxyphenoxy)-2-methylsulfanylpyrimidine 、 4,6-difluoro-2-phenylpyrimidine 在 18-冠醚-6 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 48.0h， 以94%的产率得到2-methylsulfanyl-4,6-bis[3-(6-fluoro-2-phenylpyrimidin-4-yloxy)phenoxy]pyrimidine
  参考文献：
  名称：

  Odd-Numbered Oxacalix[n]arenes (n = 5, 7): Synthesis and Solid-State Structures

  摘要：

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.

  DOI：

  10.1021/ol1026969

文献信息

• Odd-Numbered Oxacalix[<i>n</i>]arenes (<i>n</i> = 5, 7): Synthesis and Solid-State Structures
  作者：Wim Van Rossom、Koen Robeyns、Magriet Ovaere、Luc Van Meervelt、Wim Dehaen、Wouter Maes

  DOI：10.1021/ol1026969

  日期：2011.1.7

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.