1-(4-t-butylbenzyl)-3-(4-methoxybenzyl)-[1,3,5]triazinane-2,4,6-trione | 847686-57-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(4-t-butylbenzyl)-3-(4-methoxybenzyl)-[1,3,5]triazinane-2,4,6-trione
• CAS: 847686-57-1
• 化学式: C₂₂H₂₅N₃O₄
• 分子量: 395.458
• InChiKey: QOKQPQBCNSQGAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  86.09
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(4-t-butylbenzyl)-3-(4-methoxybenzyl)-[1,3,5]triazinane-2,4,6-trione 在 偶氮二甲酸二叔丁酯 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 1-(4-t-butylbenzyl)-3-(4-methoxybenzyl)-5-[(R)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,3,5]triazinane-2,4,6-tione trifluoroacetic acid salt
  参考文献：
  名称：

  A convenient one-pot synthesis of asymmetric 1,3,5-triazine-2,4,6-triones and its application towards a novel class of gonadotropin-releasing hormone receptor antagonists

  摘要：

  A convenient one-pot synthetic route was developed for the preparation of asymmetric 1,3-dialkyl-1,3,5-triazine-2,4,6-triones from readily available alkyl- or aryl-isocyanates, primary amines and N-chlorocarbonyl isocyanate in excellent yields. Subsequent alkylation with N-protected amino alcohols afforded the desired 1, 3,5 -triazine-2,4,6-triones in good yields. This methodology was applied to the synthesis of a chemical library acting as antagonists of the hGnRH receptor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.026
• 作为产物：
  描述：

  4-叔-丁基苄胺 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1-(4-t-butylbenzyl)-3-(4-methoxybenzyl)-[1,3,5]triazinane-2,4,6-trione
  参考文献：
  名称：

  A convenient one-pot synthesis of asymmetric 1,3,5-triazine-2,4,6-triones and its application towards a novel class of gonadotropin-releasing hormone receptor antagonists

  摘要：

  A convenient one-pot synthetic route was developed for the preparation of asymmetric 1,3-dialkyl-1,3,5-triazine-2,4,6-triones from readily available alkyl- or aryl-isocyanates, primary amines and N-chlorocarbonyl isocyanate in excellent yields. Subsequent alkylation with N-protected amino alcohols afforded the desired 1, 3,5 -triazine-2,4,6-triones in good yields. This methodology was applied to the synthesis of a chemical library acting as antagonists of the hGnRH receptor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.026