1,3-dimethyl-2-thio-5-(2,6-dichlorobenzyl)barbituric acid | 901436-97-3

• 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: 1,3-dimethyl-2-thio-5-(2,6-dichlorobenzyl)barbituric acid
• 英文别名: 5-(2,4-Dichlorobenzyl)-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione；5-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 901436-97-3
• 化学式: C₁₃H₁₂Cl₂N₂O₂S
• mdl: MFCD03195836
• 分子量: 331.222
• InChiKey: AJTGIJTZLNUHJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  72.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 cytisine 、 1,3-dimethyl-2-thio-5-(2,6-dichlorobenzyl)barbituric acid 以 乙醇 、 水 为溶剂， 反应 6.0h， 以43%的产率得到1,3-dimethyl-2-thio-5-(2,6-dichlorobenzyl)-5-(12-cytisylmethyl)barbituric acid
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687
• 作为产物：
  描述：

  1,3-二甲基-2-硫代巴比妥酸 在 sodium tetrahydroborate 作用下， 以 乙醇 、 水 、 异丙醇 为溶剂， 生成 1,3-dimethyl-2-thio-5-(2,6-dichlorobenzyl)barbituric acid
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687

文献信息

• ——
  作者：K. A. Krasnov、V. G. Kartsev、A. S. Gorovoi、V. N. Khrustalev

  DOI：10.1023/a:1022163710687

  日期：——

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.