1,3-dimethyl-2,4,6-trioxo-hexahydro-pyrimidine-5-carboxylic acid 4-chloro-anilide | 65400-89-7

• 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-2,4,6-trioxo-hexahydro-pyrimidine-5-carboxylic acid 4-chloro-anilide
• 英文别名: 5-(4-chlorophenyl)-carbamoyl-1,3-dimethylbarbituric acid；N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
• CAS: 65400-89-7
• 化学式: C₁₃H₁₂ClN₃O₄
• 分子量: 309.709
• InChiKey: PQISXLGQSJPIII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  86.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,3-二甲基巴比妥酸 、 对氯苯异氰酸酯 在 盐酸 、 三乙胺 作用下， 以 水 、 二甲基亚砜 为溶剂， 生成 1,3-dimethyl-2,4,6-trioxo-hexahydro-pyrimidine-5-carboxylic acid 4-chloro-anilide
  参考文献：
  名称：

  Insecticidal 5-phenylcarbamoyl-barbituric acid

  摘要：

  式为##STR1##的化合物，其中R.sub.1为甲基或乙基，R.sub.2为C.sub.1-C.sub.4-烷基或丙烯基，R.sub.4为卤素、甲基或三氟甲基，R.sub.5为氢、卤素、甲基或三氟甲基及其互变异构体具有有价值的杀虫性能。

  公开号：

  US04229454A1

文献信息

• Synthesis of N-aryl and N-arylcarbamoylamino derivatives of 1,3-diazinane-5-carboxamide and their activity against glioblastoma LN-229 cell line
  作者：Rebecca J. Hron、Branko S. Jursic、Donna M. Neumann

  DOI：10.1016/j.bmc.2016.09.074

  日期：2016.12

  Six structural motifs based on the initial (lead) structure of merbarone were designed, prepared, and tested against the glioblastoma LN-229 cell line. Three different structural moieties were modified in the search for optimal glioblastoma activity: the 1,3-diazinane moiety, the aryl moiety, and the heteroatom linker. Calculated molecular descriptors such as lipophilicity (ClogP), acidic strength (calculated pK(a)), and polar surface area (PSA) were used to design a diverse structural library of these compounds. From six different structural motifs and 136 compounds, a handful of examples with moderate (100 mu g/ml), good (10 mu g/ml) and excellent (1 mu g/ml) glioblastoma activity were elucidated. (C) 2016 Published by Elsevier Ltd.
• US4229454A
  申请人：——

  公开号：US4229454A

  公开（公告）日：1980-10-21