4-(4-Bromophenyl)-6-(1,1-difluorodecyl)-2-methylpyrimidine | 1223104-90-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-(4-Bromophenyl)-6-(1,1-difluorodecyl)-2-methylpyrimidine
• 英文别名: 4-(4-bromophenyl)-6-(1,1-difluorodecyl)-2-methylpyrimidine
• CAS: 1223104-90-2
• 化学式: C₂₁H₂₇BrF₂N₂
• 分子量: 425.36
• InChiKey: CNQFNSUAAOGZQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  26
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(4-Bromophenyl)-6-(1,1-difluorodecyl)-2-methylpyrimidine 、 三丁基乙烯基锡 在 bis-triphenylphosphine-palladium(II) chloride 作用下， 以 1,4-二氧六环 为溶剂， 反应 20.0h， 以84%的产率得到4-(1,1-difluorodecyl)-2-methyl-6-(4-vinylphenyl)pyrimidine
  参考文献：
  名称：

  Towards chemical libraries based on heterocyclic scaffolds with monofluorinated and difluoroalkyl side chains

  摘要：

  The preparation of focused chemical libraries, based on five- and six-membered heteroaromatic systems with mono- and gemdifluoroalkyl side chains, is described. Four heterocyclic scaffolds with a p-bromophenyl group have been easily prepared from readily available propargylic fluorides. Starting from these scaffolds, palladium-catalyzed reactions have been performed, including by automated procedures, to prepare libraries of molecules designed for biological applications. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.03.003
• 作为产物：
  描述：

  1-(4-Bromophenyl)-4,4-difluorotridec-2-yn-1-one 、 乙脒碱 在 sodium carbonate 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以75%的产率得到4-(4-Bromophenyl)-6-(1,1-difluorodecyl)-2-methylpyrimidine
  参考文献：
  名称：

  新的二氟烷基炔丙基酮的合成及其在制备氟化杂环中的应用

  摘要：

  据报道，合成方法学研究旨在制备带有CF 2 R侧链的新的炔丙基酮。这些分子用于合成具有二氟烷基侧链的各种类型的五元或六元杂环。

  DOI：

  10.1016/j.tetlet.2010.02.116

文献信息

• Synthesis of new difluoroalkyl propargylic ketones and their use for the preparation of fluorinated heterocycles
  作者：Pierre Bannwarth、Danielle Grée、René Grée

  DOI：10.1016/j.tetlet.2010.02.116

  日期：2010.5

  Synthetic methodology studies are reported towards the preparation of new propargylic ketones with CF2R side chains. These molecules are used for the synthesis of various types of five- or six-membered heterocycles with difluoroalkyl side chains.

  据报道，合成方法学研究旨在制备带有CF 2 R侧链的新的炔丙基酮。这些分子用于合成具有二氟烷基侧链的各种类型的五元或六元杂环。
• Towards chemical libraries based on heterocyclic scaffolds with monofluorinated and difluoroalkyl side chains
  作者：Pierre Bannwarth、Danielle Grée、Saibal Das、Jhillu Singh Yadav、René Grée

  DOI：10.1016/j.jfluchem.2011.03.003

  日期：2012.2

  The preparation of focused chemical libraries, based on five- and six-membered heteroaromatic systems with mono- and gemdifluoroalkyl side chains, is described. Four heterocyclic scaffolds with a p-bromophenyl group have been easily prepared from readily available propargylic fluorides. Starting from these scaffolds, palladium-catalyzed reactions have been performed, including by automated procedures, to prepare libraries of molecules designed for biological applications. (C) 2011 Elsevier B.V. All rights reserved.