2-Amino-4,6-dimethylpyrimidine-4-nitrobenzoic acid | 1314120-40-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-Amino-4,6-dimethylpyrimidine-4-nitrobenzoic acid
• 英文别名: 4,6-dimethylpyrimidin-2-amine;4-nitrobenzoic acid
• CAS: 1314120-40-5
• 化学式: C₆H₉N₃*C₇H₅NO₄
• 分子量: 290.279
• InChiKey: LVOJJGVYFIVWNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.97
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  135
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-氨基-4,6-二甲基嘧啶 、 对硝基苯甲酸 以 乙醇 为溶剂， 生成 2-Amino-4,6-dimethylpyrimidine-4-nitrobenzoic acid
  参考文献：
  名称：

  Design of a Series of Isostructural Co-Crystals with Aminopyrimidines: Isostructurality through Chloro/Methyl Exchange and Studies on Supramolecular Architectures

  摘要：

  A series of 17 co-crystals involving 2-amino-4-chloro-6-methyl pyrimidine/2-amino-4,6-dimethyl pyrimidine with various carboxylic acids, C7H5O2-R (where R = H, Cl, CH3, NO2, OCH3, COOH) and C9H8O2, have been prepared in which the analogues differ only with respect to chlorine and methyl groups. The basis of this work is the formation of isostructural co-crystals based on the chloro/methyl interchange. The results show good success in the harvest of isostructural compounds. Isostructurality calculations have been carried out in order to substantiate these results. Apart from this some of the compounds have been identified to show good resemblance in their structure, yet do not have any relation based on chloro/methyl interchange. This is explained by the fact that all the co-crystals in the present study tend to form one common supermolecule: a linear heterotetramer. This supermolecule is known to be the most stable and reliable heterotetramer formed between an aminopyrimidine and benzoic acid, according to a recent report,(1) which is believed to be responsible for the isostructurality other than chloro/methyl exchange.

  DOI：

  10.1021/cg200539a