2-methylsulfonyl-6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine | 1238312-50-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-methylsulfonyl-6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine
• CAS: 1238312-50-9
• 化学式: C₂₂H₁₆F₆N₆O₃S
• 分子量: 558.464
• InChiKey: WKRQTORRFPYHKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  119
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  2-methylsulfonyl-6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine 在 水 、 sodium hydride 作用下， 生成 6-[4-(trifluoromethoxy)anilino]-4-[[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]amino]-1H-pyrimidin-2-one
  参考文献：
  名称：

  Discovery of novel 1H-imidazol-2-yl-pyrimidine-4,6-diamines as potential antimalarials

  摘要：

  A novel family of 1H-imidazol-2-yl-pyrimidine-4,6-diamines has been identified with potent activity against the erythrocyte-stage of Plasmodium falciparum (Pf), the most common causative agent of malaria. A systematic SAR study resulted in the identification of compound 40 which exhibits good potency against both wild-type and drug resistant parasites and exhibits good in vivo pharmacokinetic properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.095
• 作为产物：
  描述：

  2-methylsulfanyl-6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine 在 Oxone 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 生成 2-methylsulfonyl-6-N-[4-(trifluoromethoxy)phenyl]-4-N-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]pyrimidine-4,6-diamine
  参考文献：
  名称：

  Discovery of novel 1H-imidazol-2-yl-pyrimidine-4,6-diamines as potential antimalarials

  摘要：

  A novel family of 1H-imidazol-2-yl-pyrimidine-4,6-diamines has been identified with potent activity against the erythrocyte-stage of Plasmodium falciparum (Pf), the most common causative agent of malaria. A systematic SAR study resulted in the identification of compound 40 which exhibits good potency against both wild-type and drug resistant parasites and exhibits good in vivo pharmacokinetic properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.095

文献信息

• Discovery of novel 1H-imidazol-2-yl-pyrimidine-4,6-diamines as potential antimalarials
  作者：Xianming Deng、Advait Nagle、Tao Wu、Tomoyo Sakata、Kerstin Henson、Zhong Chen、Kelli Kuhen、David Plouffe、Elizabeth Winzeler、Francisco Adrian、Tove Tuntland、Jonathan Chang、Susan Simerson、Steven Howard、Jared Ek、John Isbell、David C. Tully、Arnab K. Chatterjee、Nathanael S. Gray

  DOI：10.1016/j.bmcl.2010.05.095

  日期：2010.7

  A novel family of 1H-imidazol-2-yl-pyrimidine-4,6-diamines has been identified with potent activity against the erythrocyte-stage of Plasmodium falciparum (Pf), the most common causative agent of malaria. A systematic SAR study resulted in the identification of compound 40 which exhibits good potency against both wild-type and drug resistant parasites and exhibits good in vivo pharmacokinetic properties. (C) 2010 Elsevier Ltd. All rights reserved.