N-methyl-4-(4-(methylsulfonyl)phenyl)-N-p-tolyl-6-(trifluoromethyl)pyrimidin-2-amine | 1186423-71-1

• 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: N-methyl-4-(4-(methylsulfonyl)phenyl)-N-p-tolyl-6-(trifluoromethyl)pyrimidin-2-amine
• 英文别名: N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
• CAS: 1186423-71-1
• 化学式: C₂₀H₁₈F₃N₃O₂S
• 分子量: 421.443
• InChiKey: YSGYFZBBGKJFAX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  71.5
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-(methylsulfonyl)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidine 、 N-甲基-对甲基苯胺 以 乙腈 为溶剂， 生成 N-methyl-4-(4-(methylsulfonyl)phenyl)-N-p-tolyl-6-(trifluoromethyl)pyrimidin-2-amine
  参考文献：
  名称：

  Identification of [4-[4-(methylsulfonyl)phenyl]-6-(trifluoromethyl)-2-pyrimidinyl] amines and ethers as potent and selective cyclooxygenase-2 inhibitors

  摘要：

  A novel series of [4-[4-(methylsulfonyl)phenyl]-6-(trifluoromethyl)-2-pyrimidine-based cyclooxygenase-2 (COX-2) inhibitors, which have a different arrangement of substituents compared to the more common 1,2-diarylheterocycle based molecules, have been discovered. For example, 2-(butyloxy)-4-[4(methylsulfonyl) phenyl]-6-(trifluoromethyl) pyrimidine (47), a member of the 2- pyrimidinyl ether series, has been shown to be a potent and selective inhibitor with a favourable pharmacokinetic pro. le, high brain penetration and good efficacy in rat models of hypersensitivity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.085