2-amino-4-(2,4-dihydroxyphenyl)-5-(4-methoxyphenyl)pyrimidine | 1108742-43-3

• 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: 2-amino-4-(2,4-dihydroxyphenyl)-5-(4-methoxyphenyl)pyrimidine
• 英文别名: 4-[2-Amino-5-(4-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diol；4-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diol
• CAS: 1108742-43-3
• 化学式: C₁₇H₁₅N₃O₃
• 分子量: 309.324
• InChiKey: GDRCLNWZNJYLGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  102
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  脒基硫脲 、 刺芒柄花素 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 24.0h， 生成 2-amino-4-(2,4-dihydroxyphenyl)-5-(4-methoxyphenyl)pyrimidine
  参考文献：
  名称：

  One-Step Synthesis of 1-(4,5-Diphenylpyrimidin-2-yl)thiourea

  摘要：

  AbstractA simple and straightforward methodology toward the synthesis of novel 1‐(4,5‐diphenylpyrimidin‐2‐yl)thiourea has been developed by a one‐step reaction of isoflavones with amidinothiourea. A series of 16 new compounds was synthesized. All compounds were characterized by FT‐IR, NMR, and elemental analysis. The structure of a typical compound was established by X‐ray diffraction. A variety of substrates can participate in the process with good yields and high purities, making this methodology suitable for library synthesis in drug discovery.

  DOI：

  10.1002/hlca.200900438

文献信息

• One-step synthesis of 2,4,5-trisubstituted pyrimidines
  作者：Chuang-Jun Zhang、Wen-Yong Han、Mi-Xiang Gao、Fei-Fei Xu、Zun-Ting Zhang

  DOI：10.1002/jhet.606

  日期：2011.9

  A simple and straightforward methodology towards the synthesis of 2,4,5‐trisubstituted pyrimidines has been developed by one‐step reaction of isoflavones with thiourea or guanidine. Ten 2‐mercapto‐4,5‐diphenylpyrimidines and eight 2‐amino‐4,5‐diphenylpyrimidines were reported. All of them were characterized by FT‐IR, NMR, and elemental analysis. A variety of substrates can participate in the process

  通过异黄酮与硫脲或胍的一步反应，已经开发出一种简单直接的合成2,4,5-三取代嘧啶的方法。据报道，有十个2-巯基-4,5-二苯基嘧啶和八个2-氨基-4,5-二苯基嘧啶。所有这些都通过FT-IR，NMR和元素分析进行​​了表征。多种底物可以高收率和高纯度参与该过程，从而使该方法适用于药物发现中的文库合成。J.杂环化​​学。（2011）。