5-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-2-(methylsulfanyl)-6-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]-pyrimidin-4-one | 1253375-32-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 5-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-2-(methylsulfanyl)-6-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]-pyrimidin-4-one
• 英文别名: 5-(2-Hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-methylsulfanyl-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one；5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-methylsulfanyl-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• CAS: 1253375-32-4
• 化学式: C₂₁H₂₁N₃O₃S
• 分子量: 395.482
• InChiKey: HUAUDRPKRZRZBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  120
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  基巯基-4-氨基-6-羟基嘧啶 、 3-Hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-2-oxo-2-phenylethyl]-5,5-dimethylcyclohex-2-en-1-on 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 9.0h， 以45%的产率得到5-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-2-(methylsulfanyl)-6-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]-pyrimidin-4-one
  参考文献：
  名称：

  Generation of pyrrolo[2,3-d]pyrimidines. Unexpected products in the multicomponent reaction of 6-aminopyrimidines, dimedone, and arylglyoxal

  摘要：

  A series of 6-aryl-5-(1-cyclohexen-1-yl)pyrrolo[2,3-d]pyrimidines 9a-q were obtained by the three-component reaction between 6-aminopyrimidines 6, 7, 8, dimedone 2, and arylglyoxal 5a,b. The unexpected cyclization process was established by NMR and X-ray diffraction measurements. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.08.021