5-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile compound with dimethylamine (1:1) | 1257880-80-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 5-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile compound with dimethylamine (1:1)
• CAS: 1257880-80-0
• 化学式: C₂H₇N*C₁₀H₈N₄O₃
• 分子量: 277.283
• InChiKey: BWHFTBKSNZWMGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.95
• 重原子数：
  20.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  112.94
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  3-(6-氨基-1,3-二甲基-2,4-二氧代-1,2,3,4-四氢-5-嘧啶)-3-氧代丙腈 、 N,N-二甲基甲酰胺二甲基缩醛 以 甲苯 为溶剂， 反应 0.5h， 以70%的产率得到5-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile compound with dimethylamine (1:1)
  参考文献：
  名称：

  2-Cyano-N-(2,6-dimethoxypyrimidin-4-yl)-3-[4-(dimethylamino)phenyl]acrylamide and dimethylammonium 6-cyano-1,3-dimethyl-2,4,5-trioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidin-8-ide: a π-stacked dimer and a hydrogen-bonded ribbon containing three types of ring

  摘要：

  The bond distances in 2-cyano-N-(2,6-dimethoxypyrimidin-4-yl)-3-[4-(dimethylamino)phenyl]acrylamide, C18H19N5O3, (I), and in the anionic component of the salt dimethylammonium 6-cyano-1,3-dimethyl-2,4,5-trioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidin-8-ide, C2H8N2+center dot C10H7N4O3-, (II), provide evidence for the occurrence of electronic polarization. There are no hydrogen bonds in the structure of (I), instead pairs of molecules are linked into centrosymmetric dimers by a single pi-pi stacking interaction. In (II), a combination of a two-centre N-H center dot center dot center dot O hydrogen bond, a three-centre N-H center dot center dot center dot(O)(2) hydrogen bond, together utilizing all three O atoms, and a two-centre C-H center dot center dot center dot N hydrogen bond, link the components into a ribbon containing R-1(2)(6), R-2(2)(10) and R-6(6)(30) rings.

  DOI：

  10.1107/s0108270109053785