dimethyl 3-allyl-6-(3-nitrophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate | 1352412-14-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: dimethyl 3-allyl-6-(3-nitrophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
• 英文别名: Dimethyl 3-allyl-6-(3-nitrophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate；dimethyl 6-(3-nitrophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-4,5-dicarboxylate
• CAS: 1352412-14-6
• 化学式: C₁₇H₁₇N₃O₇
• 分子量: 375.338
• InChiKey: SVCXYODUBOYMMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  131
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-[Chloro(isocyanato)methyl]-3-nitrobenzene 、 dimethyl N-allylaminofumarate 以 甲苯 为溶剂， 反应 24.0h， 以49%的产率得到dimethyl 3-allyl-6-(3-nitrophenyl)-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

文献信息

• 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
  作者：O. V. Kushnir、N. V. Mel’nichenko、M. V. Vovk

  DOI：10.1134/s1070428011110133

  日期：2011.11

  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.