diethyl 6-(3,4-dichlorophenyl)-3-{[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate | 1352412-28-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: diethyl 6-(3,4-dichlorophenyl)-3-{[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
• 英文别名: Diethyl 6-(3,4-dichlorophenyl)-3-{[3-(4-fluoro-phenyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate；diethyl 6-(3,4-dichlorophenyl)-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
• CAS: 1352412-28-2
• 化学式: C₂₆H₂₄Cl₂FN₃O₆
• 分子量: 564.397
• InChiKey: WKIUUMORNDCZNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  38
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-fluoro-N-hydroxybenzimidoyl chloride 、 diethyl 3-allyl-2-oxo-6-(3,4-dichlorophenyl)-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 13.0h， 以73%的产率得到diethyl 6-(3,4-dichlorophenyl)-3-{[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
  参考文献：
  名称：

  Heterocyclizations of functionalized heterocumulenes with C,N-, C,O-, and C,S-binucleophiles: XIII. Synthesis of dialkyl 2-oxo-3-allyl-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylates and their reaction with arylhydroxymoyl chlorides

  摘要：

  Dialkyl 2-oxo-3-allyl-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylates obtained by condensation of 1-chlorobenzyl isocyanates with N-allylfumarates reacted regioselectively with arylhydroxymoyl chlorides with the formation of dialkyl 6-aryl-3-[(3-aryl-4,5-dihydro-5-isoxazolyl)methyl]-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylates.

  DOI：

  10.1134/s1070428011110133