2-Methanesulfonyl-4-trifluoromethyl-pyrimidine-5-carboxylic acid

• 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-Methanesulfonyl-4-trifluoromethyl-pyrimidine-5-carboxylic acid
• 英文别名: 2-Methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid；2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• 化学式: C₇H₅F₃N₂O₄S
• 分子量: 270.189
• InChiKey: KFUGTBPKUMCPKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2-Methanesulfonyl-4-trifluoromethyl-pyrimidine-5-carboxylic acid 在 肼 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 0.08h， 生成 2-(3-Methyl-2,5-dioxo-2,5-dihydro-pyrrol-1-ylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid
  参考文献：
  名称：

  Structure–Activity Relationship Studies of Ethyl 2-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-κB Mediated Gene Expression

  摘要：

  Several analogues of ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (1) were synthesized and tested as inhibitors of AP-1 and NF-kappaB mediated transcriptional activation in Jurkat T cells. From our SAR work, ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))-N-methylamino]-4-(trifluoromethyl)-pyrimidine-5-carboxylate was identified as a novel and potent inhibitor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00517-6
• 作为产物：
  描述：

  4-三氟甲基-2-甲硫基-嘧啶-5-甲酸 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-Methanesulfonyl-4-trifluoromethyl-pyrimidine-5-carboxylic acid
  参考文献：
  名称：

  Structure–Activity Relationship Studies of Ethyl 2-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-κB Mediated Gene Expression

  摘要：

  Several analogues of ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (1) were synthesized and tested as inhibitors of AP-1 and NF-kappaB mediated transcriptional activation in Jurkat T cells. From our SAR work, ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))-N-methylamino]-4-(trifluoromethyl)-pyrimidine-5-carboxylate was identified as a novel and potent inhibitor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00517-6