2,4-dimethoxy-6-(4-nitroanilino)-1,3,5-triazine | 30358-05-5

• 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: 2,4-dimethoxy-6-(4-nitroanilino)-1,3,5-triazine
• 英文别名: N-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-p-nitro-anilin；(4,6-dimethoxy-[1,3,5]triazin-2-yl)-(4-nitro-phenyl)-amine；4,6-dimethoxy-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
• CAS: 30358-05-5
• 化学式: C₁₁H₁₁N₅O₄
• 分子量: 277.239
• InChiKey: XQTBWUISXWVJGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  115
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2,4-dimethoxy-6-(4-nitroanilino)-1,3,5-triazine 生成 3,5-dimethyl-6-(4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione 、 3,5-dimethyl-6-(N-methyl-4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione 、 1,3,5-trimethyl-6-(4-nitrophenylimino)-1,3,5-triazine-2,4-dione
  参考文献：
  名称：

  3,5-Dimethyl-6-(4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione, (II), 3,5-dimethyl-6-(N-methyl-4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione, (III), and 1,3,5-trimethyl-6-(4-nitrophenylimino)-1,3,5-triazinane-2,4-dione, (IV)

  摘要：

  Methyl rearrangement in the solid state of 2,4-dimethoxy-6-(4-nitroanilino)-1,3,5-triazine reveals three different products: (II), C11H11N5O4. H2O, (III), C12H13N5O4, and (IV), C12H13-N5O4. (II) crystallizes with a molecule of water and (IV) crystallizes in two polymorphic forms. The conformation of the molecules is expressed by the torsion about the bond joining the triazine and the aniline moieties. The two moieties are almost coplanar in (II) due to an intramolecular hydrogen bond between a triazine-N atom and a phenyl-H atom. The methyl groups of the triazine exert severe steric repulsion in the other two compounds, affecting not only the conformation but also the exocyclic bond angles.

  DOI：

  10.1107/s0108270100004303

文献信息

• [EN] CFTR REGULATORS AND METHODS OF USE THEREOF<br/>[FR] RÉGULATEURS CFTR ET LEURS MÉTHODES D'UTILISATION
  申请人：UNIV CALIFORNIA

  公开号：WO2017112951A1

  公开（公告）日：2017-06-29

  Provided herein are compounds that activate CFTR and methods for treating constipation, dry eye disorders, and other diseases and disorders.

  本文提供了激活CFTR的化合物以及治疗便秘、干眼症和其他疾病和障碍的方法。
• CFTR regulators and methods of use thereof
  申请人：The Regents of the University of California

  公开号：US10604492B2

  公开（公告）日：2020-03-31

  Provided herein are compounds that activate CFTR and methods for treating constipation, dry eye disorders, and other diseases and disorders.

  本文提供了激活 CFTR 的化合物和治疗便秘、干眼症及其他疾病和失调的方法。
• CFTR REGULATORS AND METHODS OF USE THEREOF
  申请人：THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

  公开号：EP3394040B1

  公开（公告）日：2021-12-22