Ethyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidine-5-carboxylate | 912354-48-4

• 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: Ethyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidine-5-carboxylate
• CAS: 912354-48-4
• 化学式: C₂₁H₁₉ClFN₃O₃
• 分子量: 415.852
• InChiKey: GJJIYCHDEQVJJB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  73.3
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Ethyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidine-5-carboxylate 在 lithium aluminium tetrahydride 、 草酰氯 、 sodium hydride 、 二甲基亚砜 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and evaluation of novel pyrimidine-based dual EGFR/Her-2 inhibitors

  摘要：

  A structure-activity relationship study of 4-anilinopyrimidines for dual EGFR/Her-2 inhibitor has resulted in the identification of 4-anilino-5-alkenyl or 5-alkynyl-6-methylpyrimidine derivatives that have exhibited effective inhibitory activity against both enzymes. The presence of 5-alkenyl or 5-alkynyl moiety bearing terminal hydrophilic group played important role for inhibition of these enzymes. Selected compounds in the series demonstrated some activity against Her-2 dependent cell line ( BT474). (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.119
• 作为产物：
  描述：

  4-hydroxy-6-methylpyrimidine-5-carboxylic acid ethyl ester 在 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 甲苯 为溶剂， 生成 Ethyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidine-5-carboxylate
  参考文献：
  名称：

  Synthesis and evaluation of novel pyrimidine-based dual EGFR/Her-2 inhibitors

  摘要：

  A structure-activity relationship study of 4-anilinopyrimidines for dual EGFR/Her-2 inhibitor has resulted in the identification of 4-anilino-5-alkenyl or 5-alkynyl-6-methylpyrimidine derivatives that have exhibited effective inhibitory activity against both enzymes. The presence of 5-alkenyl or 5-alkynyl moiety bearing terminal hydrophilic group played important role for inhibition of these enzymes. Selected compounds in the series demonstrated some activity against Her-2 dependent cell line ( BT474). (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.119