1,5-dihydro-5-[5-pyrimidine-2,4-(1H,3H)-dionyl]-2H-chromeno[2,3-d] pyrimidine-2,4(3H)-dione | 1217852-46-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 1,5-dihydro-5-[5-pyrimidine-2,4-(1H,3H)-dionyl]-2H-chromeno[2,3-d] pyrimidine-2,4(3H)-dione
• 英文别名: 5-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-1,4a,5,10a-tetrahydrochromeno[2,3-d]pyrimidine-2,4-dione
• CAS: 1217852-46-4
• 化学式: C₁₅H₁₂N₄O₆
• 分子量: 344.283
• InChiKey: AOODBNWTSPMUPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  146
• 氢给体数：
  5
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  zinc(II) nitrate hexahydrate 、 1,5-dihydro-5-[5-pyrimidine-2,4-(1H,3H)-dionyl]-2H-chromeno[2,3-d] pyrimidine-2,4(3H)-dione 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 以68%的产率得到[Zn[1,5-dihydro-5-[5-pyrimidine-2,4-(1H,3H)-dionyl]-2H-chromeno[2,3-d] pyrimidine-2,4(3H)-dione(1-)]2(H2O)4]*4H2O
  参考文献：
  名称：

  Supramolecular architectures constructed with the skeletons of zinc(II) 2,2′-bipyridine and barbiturate anion: Synthesis and characterization

  摘要：

  The barbiturate 1,5-dihydro-5-[5-pyrimidine-2,4(1H,3H)-dionyl]-2H-chromeno[2,3-d] pyrimidine-2,4(3H)-dione) (LH4) 1 forms a complex with Zn(bpy)(NO3)(2)center dot 2H(2)O (bpy = 2,2'-bipyridine) of composition [Zn(bpy)(2)(H2O)(2)](2+)center dot(LH3)(2)center dot 7H(2)O (2). In this structure, the ligand exists as anion (LH3-) as revealed by its single crystal X-ray crystallographic study. Packing studies of 2 provide three dimensional helical chains as secondary structure. However, its PXRD pattern shows that 2 does not retain its structure upon dehydration. Recrystallization of 2 from DMSO results in complex 3 with the composition [Zn(bpy)(2)(H2O)(2)](2+)center dot(LH3-)(2)center dot DMSO center dot 9H(2)O assigned on the basis of its elemental analysis and its X-ray crystallography. In order to understand the role of the 2,2'-bipyridine ring in the construction of supramolecular architecture, the reaction of zinc(II) nitrate salt with 1 is carried out to provide complex 4 of composition [Zn(LH3)(2)(H2O)(4)]center dot 4H(2)O characterized by its single crystal X-ray diffraction study. Thermal, emission and photoluminescence properties of the complexes are also studied. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.01.010