nitric acid compound with pyrimidin-2(1H)-one and 2-(1H-pyrazol-1-yl)pyrimidine (1:1:1) | 1363567-69-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: nitric acid compound with pyrimidin-2(1H)-one and 2-(1H-pyrazol-1-yl)pyrimidine (1:1:1)
• CAS: 1363567-69-4
• 化学式: C₄H₄N₂O*C₇H₆N₄*HNO₃
• 分子量: 305.253
• InChiKey: IYADIIUWTHZVML-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 重原子数：
  22.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  152.72
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  2-(1H-吡唑-1-基)嘧啶 在 硝酸 作用下， 反应 4.0h， 生成 nitric acid compound with pyrimidin-2(1H)-one and 2-(1H-pyrazol-1-yl)pyrimidine (1:1:1)
  参考文献：
  名称：

  Synthesis, X-ray characterization and computational Studies of N-imidazolyl and N-pyrazolyl pyrimidine derivatives

  摘要：

  In this manuscript we report the synthesis and X-ray characterization of neutral 2-(1H-imidazol-1-yl)-pyrimidine (1), 2-(1H-pyrazol-1-yl)-pyrimidine (2) and 1-(2-pyrimidinyl)-1H-benzimidazole (3). We have also obtained crystals of the corresponding hydrochlorides of compounds 1 and 3. Finally, the outer sphere complex of protonated 2-(1H-imidazol-1-yl)-pyrimidine with [CoCl4](2-) as counterion is described. In several charged structures interesting anion-pi interactions determine the crystal packing. Moreover, in neutral systems some stacking interactions are governed by double lone pair-pi interactions. High level ab initio calculations (RI-MP2/def2-TZVP) have been used to evaluate the noncovalent interactions observed in the solid state and the interplay between them. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.01.023