2-isocyanato-4-(trifluoromethyl)pyrimidine | 1292281-75-4

• 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: 2-isocyanato-4-(trifluoromethyl)pyrimidine
• CAS: 1292281-75-4
• 化学式: C₆H₂F₃N₃O
• 分子量: 189.097
• InChiKey: UURLWBDONNMQFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.46
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  55.21
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-isocyanato-4-(trifluoromethyl)pyrimidine 、 N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-4-aminobenzamide 以 四氢呋喃 为溶剂， 生成 N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-4-(3-(4-(trifluoromethyl)pyrimidin-2-yl)ureido)benzamide
  参考文献：
  名称：

  Structure based design and syntheses of amino-1H-pyrazole amide derivatives as selective Raf kinase inhibitors in melanoma cells

  摘要：

  The synthesis of a novel series of N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl amide derivatives 6a-o, 7a-s and their antiproliferative activities against A375P melanoma cell line were described. Most compounds showed competitive antiproliferative activities to sorafenib, the reference standard. Among them, N-(5-amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-2-methylbenzamide 7c exhibited potent activities (GI(50) = 0.27 mu M). Especially, 7c was found to be a potent and selective B-Raf V600E and C-Raf inhibitor (IC50 = 0.26 mu M, IC50 = 0.11 mu M, respectively), showing a possibility as melanoma therapeutics. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.01.067