ethyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-2-imino-6-methylpyrimidine-5-carboxylate | 1255792-90-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-2-imino-6-methylpyrimidine-5-carboxylate
• 英文别名: Ethyl 2-amino-6-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-4-methyl-1,6-dihydropyrimidine-5-carboxylate；ethyl 2-amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• CAS: 1255792-90-5
• 化学式: C₂₃H₂₂FN₅O₂
• 分子量: 419.458
• InChiKey: GXYTWWHWQQMHQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  94.5
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  乙酰乙酸乙酯 、 盐酸胍 、 3-(4-氟-苯基)-1-苯基-1H-吡唑-4-甲醛 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 9.0h， 以70%的产率得到ethyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-2-imino-6-methylpyrimidine-5-carboxylate
  参考文献：
  名称：

  Novel dihydropyrimidines as a potential new class of antitubercular agents

  摘要：

  A small library of 30 dihydropyrimidines was synthesized and evaluated for their in vitro antitubercular activity against Mycobacterium tuberculosis H(37)Rv. Two compounds, ethyl 4-[3-(4-fluorophenyl)-1-phenyl- 1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5 carboxylate 4a and ethyl 4-[3-(4-nitrophenyl)- 1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate 4d were found to be the most active compounds in vitro with MIC of 0.02 mu g/mL against MTB and were more potent than isoniazid. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.046