4-[4-chloro-6-(quinolin-4-yloxy)-1,3,5-triazin-2-ylamino]-2-trifluoromethyl-benzonitrile | 1335017-13-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-[4-chloro-6-(quinolin-4-yloxy)-1,3,5-triazin-2-ylamino]-2-trifluoromethyl-benzonitrile
• CAS: 1335017-13-4
• 化学式: C₂₀H₁₀ClF₃N₆O
• 分子量: 442.787
• InChiKey: HCRKHIUTAXDNDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  96.61
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-乙基哌嗪 、 4-[4-chloro-6-(quinolin-4-yloxy)-1,3,5-triazin-2-ylamino]-2-trifluoromethyl-benzonitrile 在 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 以81%的产率得到4-(4-(4-ethylpiperazin-1-yl)-6-(quinolin-4-yloxy)-1,3,5-triazin-2-ylamino)-2-trifluoromethyl-benzonitrile
  参考文献：
  名称：

  Synthesis and studies of novel 2-(4-cyano-3-trifluoromethylphenyl amino)-4-(quinoline-4-yloxy)-6-(piperazinyl/piperidinyl)-s-triazines as potential antimicrobial, antimycobacterial and anticancer agents

  摘要：

  A series of novel s-triazine analogs were synthesized and characterized by IR, H-1 NMR, C-13 NMR, F-19 NMR spectroscopy and elemental analysis. Preliminary screening of target compounds against eight bacteria (Staphylococcus aureus, Bacillus cereus, Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae, Salmonella typhi, Proteus vulgaris, Shigella flexneria), four fungi (Aspergillus niger, Aspergillus fumigatus, Aspergillus clavatus, Candida albicans) and Mycobacterium tuberculosis H37Rv indicated that 5d, 5h, 5n, 5p, 5q, 5r, 5s, 5t and 5u were the most active compounds among twenty one studied. Thus, they were further subjected to in vitro biological evaluation against human prostate cancer cell line (DU-145) and the results indicate that two compounds 5n and Ss were markedly active. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.07.006
• 作为产物：
  描述：

  4-氨基-2-三氟甲基苯甲腈 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 22.0h， 生成 4-[4-chloro-6-(quinolin-4-yloxy)-1,3,5-triazin-2-ylamino]-2-trifluoromethyl-benzonitrile
  参考文献：
  名称：

  Synthesis and studies of novel 2-(4-cyano-3-trifluoromethylphenyl amino)-4-(quinoline-4-yloxy)-6-(piperazinyl/piperidinyl)-s-triazines as potential antimicrobial, antimycobacterial and anticancer agents

  摘要：

  A series of novel s-triazine analogs were synthesized and characterized by IR, H-1 NMR, C-13 NMR, F-19 NMR spectroscopy and elemental analysis. Preliminary screening of target compounds against eight bacteria (Staphylococcus aureus, Bacillus cereus, Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae, Salmonella typhi, Proteus vulgaris, Shigella flexneria), four fungi (Aspergillus niger, Aspergillus fumigatus, Aspergillus clavatus, Candida albicans) and Mycobacterium tuberculosis H37Rv indicated that 5d, 5h, 5n, 5p, 5q, 5r, 5s, 5t and 5u were the most active compounds among twenty one studied. Thus, they were further subjected to in vitro biological evaluation against human prostate cancer cell line (DU-145) and the results indicate that two compounds 5n and Ss were markedly active. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.07.006