perhydro-3-phenyl-4-phenylimino-1,3,5-triazine-2,6-dione | 14943-98-7

• 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: perhydro-3-phenyl-4-phenylimino-1,3,5-triazine-2,6-dione
• 英文别名: 4-6-Dioxo-2-phenylimino-1-phenyl-hexahydro-1,3,5-triazin；6-anilino-1-phenyl-1H-[1,3,5]triazine-2,4-dione；6-anilino-1-phenyl-1,3,5-triazine-2,4-dione
• CAS: 14943-98-7
• 化学式: C₁₅H₁₂N₄O₂
• 分子量: 280.286
• InChiKey: BNLVEYMLLBSMGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  73.8
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1,2-diphenyl-3-methacryloylcarbamoylguanidine 以 间二甲苯 为溶剂， 反应 6.0h， 以61%的产率得到perhydro-5-methyl-3-phenyliminopyrimidin-6(1H)-one
  参考文献：
  名称：

  Ring Closure Reactions of Adducts of Methacryloyl Isocyanate to Arylhydrazines and Their Related Componds

  摘要：

  Methacryloyl isocyanate (MAI) reacted with arylhydrazines (1) to give semicarbazides (2) in good yields. Treatment of 2 with aqueous potassium hydroxide gave the corresponding 1-aryl-3-hydroxy-1,2,4-triazoles (3), whereas thermal ring closure of 2 afforded isomeric 2,3-dihydro-2-aryl-1,2,4-triazole-3(1H)-ones (4). MAI reacted with benzamidine to give directly 1,3,5-triazine-2(1H)-one (10) by the loss of water. On the other hand, the reaction of MAI with 1,3-diphenylguanidine afforded the 1:1 adduct (11), which on thermal decomposition gave the perhydropyrimidin-6(1H)-one (12) and perhydro-1,3,5-triazine-2,6-dione (13). The pathways for the formation of 4, 12 and 13 are also described.

  DOI：

  10.3987/com-93-6560

文献信息

• DRUG DISCOVERY METHOD
  申请人：OFER Dror

  公开号：US20110237458A1

  公开（公告）日：2011-09-29

  A method of obtaining information about a chemically active area of a target molecule, for example for drug discovery, comprising: providing a set of substantially rigid chemical gauges; reacting said target with a plurality of gauges of said set of gauges; assaying a binding of said gauges with said target to obtain a plurality of assay results; and analyzing said assay results to obtain information about said chemically active area.

  一种获取目标分子的化学活性区域信息的方法，例如用于药物发现，包括：提供一组基本刚性的化学测量工具；将该目标物质与该测量工具组的多个测量工具反应；测定该测量工具与该目标物质的结合，以获得多个测定结果；并分析该测定结果，以获取有关该化学活性区域的信息。
• A Novel and Convenient Synthesis of 1,3,5-Triazine-2,4(1H,3H)-diones
  作者：Isao Shibuya、Kazumasa Honda、Yasuo Gama、Masao Shimizu

  DOI：10.3987/com-99-8830

  日期：——

  Several 1,3, 5-triazine-2,4(1H, 3H)-diones (1 - 5) were newly synthesized by the reaction of N-substituted thiocarboamides with silver cyanate. The structure was confirmed by the X-Ray structure analysis, and the pathway affording them was estimated.
• US8019550B2
  申请人：——

  公开号：US8019550B2

  公开（公告）日：2011-09-13
• US9405885B2
  申请人：——

  公开号：US9405885B2

  公开（公告）日：2016-08-02
• Ring Closure Reactions of Adducts of Methacryloyl Isocyanate to Arylhydrazines and Their Related Componds
  作者：Otohiko Tsuge、Taizo Hatta、Ryuzo Mizuguchi

  DOI：10.3987/com-93-6560

  日期：——

  Methacryloyl isocyanate (MAI) reacted with arylhydrazines (1) to give semicarbazides (2) in good yields. Treatment of 2 with aqueous potassium hydroxide gave the corresponding 1-aryl-3-hydroxy-1,2,4-triazoles (3), whereas thermal ring closure of 2 afforded isomeric 2,3-dihydro-2-aryl-1,2,4-triazole-3(1H)-ones (4). MAI reacted with benzamidine to give directly 1,3,5-triazine-2(1H)-one (10) by the loss of water. On the other hand, the reaction of MAI with 1,3-diphenylguanidine afforded the 1:1 adduct (11), which on thermal decomposition gave the perhydropyrimidin-6(1H)-one (12) and perhydro-1,3,5-triazine-2,6-dione (13). The pathways for the formation of 4, 12 and 13 are also described.