5-ethoxycarbonyl-6-(4'-fluorophenyl)-4-isopropyl-2-(methylamino)pyrimidine

• 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: 5-ethoxycarbonyl-6-(4'-fluorophenyl)-4-isopropyl-2-(methylamino)pyrimidine
• 英文别名: ethyl 4-isopropyl-2-(methylthio)-6-phenylpyrimidine-5-carboxylate；Ethyl 2-methylsulfanyl-4-phenyl-6-propan-2-ylpyrimidine-5-carboxylate；ethyl 2-methylsulfanyl-4-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
• 化学式: C₁₇H₂₀N₂O₂S
• 分子量: 316.424
• InChiKey: SBBYIZXHNJKIQW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  77.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  S-甲基异硫脲硫酸盐 、 苯甲酰乙酸乙酯 、 异丁醛 在 碳酸氢钠 、 N-羟基邻苯二甲酰亚胺 、 氧气 、 cobalt(II) diacetate tetrahydrate 作用下， 以 N,N-二甲基甲酰胺 、 二氯甲烷 为溶剂， 75.0~80.0 ℃ 、101.33 kPa 条件下， 反应 0.5h， 生成 5-ethoxycarbonyl-6-(4'-fluorophenyl)-4-isopropyl-2-(methylamino)pyrimidine 、 5-ethoxycarbonyl-6-(4'-fluorophenyl)-2-(methylamino)pyrimidine
  参考文献：
  名称：

  Efficient aerobic oxidative dehydrogenation of dihydropyrimidinones and dihydropyrimidines

  摘要：

  4-Substituted dihydropyrimidinones and dihydropyrimidines were first efficient aerobic oxidized to the corresponding pyrimidinones and pyrimidines, respectively, in high yields by molecular oxygen in the presence of catalytic amount of N-hydroxyphthalimide (NHPI) and Co(OAc)(2) in a mild and environmental benign condition. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.05.105

文献信息

• Oxidative Dehydrogenation of Dihydropyrimidinones and Dihydropyrimidines
  作者：Kana Yamamoto、Ye Grace Chen、Frédéric G. Buono

  DOI：10.1021/ol051879w

  日期：2005.10.1

  A mild, practical procedure for oxidative dehydrogenation with catalytic amounts of a Cu salt, K2CO3, and tert-butylhydroperoxide (TBHP) as a terminal oxidant has been developed. This oxidation procedure is generally applicable to dihydropyrimidinones and most dihydropyrimidines.
• Efficient aerobic oxidative dehydrogenation of dihydropyrimidinones and dihydropyrimidines
  作者：Bing Han、Run-Feng Han、Yu-Wei Ren、Xiao-Yong Duan、Yi-Chuan Xu、Wei Zhang

  DOI：10.1016/j.tet.2011.05.105

  日期：2011.8

  4-Substituted dihydropyrimidinones and dihydropyrimidines were first efficient aerobic oxidized to the corresponding pyrimidinones and pyrimidines, respectively, in high yields by molecular oxygen in the presence of catalytic amount of N-hydroxyphthalimide (NHPI) and Co(OAc)(2) in a mild and environmental benign condition. (C) 2011 Elsevier Ltd. All rights reserved.