9,9-diethyl-6,8-dioxo-3-(4-nitrophenyl)-2,3,4,5,6,7,8,9-octahydropyrimido<3,4-a>-s-triazine | 76072-05-4

• 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: 9,9-diethyl-6,8-dioxo-3-(4-nitrophenyl)-2,3,4,5,6,7,8,9-octahydropyrimido<3,4-a>-s-triazine
• 英文别名: 9,9-diethyl-3-(4-nitrophenyl)-2,4-dihydropyrimido[1,6-a][1,3,5]triazine-6,8-dione
• CAS: 76072-05-4
• 化学式: C₁₆H₁₉N₅O₄
• 分子量: 345.358
• InChiKey: IKNBLMYEMDSEOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  108.15
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 5,5-diethyl-4-iminobarbituric acid 、 4-硝基苯胺 以 乙醇 、 水 为溶剂， 反应 0.5h， 以36%的产率得到9,9-diethyl-6,8-dioxo-3-(4-nitrophenyl)-2,3,4,5,6,7,8,9-octahydropyrimido<3,4-a>-s-triazine
  参考文献：
  名称：

  Synthèse et étude de l'activité antimicrobienne de dérivés diversement chlorés du squelette 3-phényloctahydropyrimido[3,4-a]-s-triazine

  摘要：

  These compounds were synthesised, via a double Mannich reaction between 5,5-diethyl-4-iminobarbituric acid, formaldehyde and primary chlorophenylamines. The by-products of the reaction, 1,3,5-triarylhexahydro-s-triazines and monoamino-methylpyrimidinediones, were identified and their formation discussed. It was shown that the extracyclic nitrogen atom underwent the first aminomethylation and that the substitution of the intracyclic nitrogen atom, inducing ring closure, took place in a second step. All the compounds exhibited antimicrobial activities against bacteria and/or fungi and the derivative presenting a chlorine atom in the 3-position on the nucleus was as active as miconazole nitrate against T rubrum and E floccosum.

  DOI：

  10.1016/0223-5234(91)90215-9

文献信息

• Karmouta; Lafont; Farnoux, European Journal of Medicinal Chemistry, 1980, vol. 15, # 4, p. 341 - 349
  作者：Karmouta、Lafont、Farnoux、et al.

  DOI：——

  日期：——
• MENAGER, S.;LOIRE, C.;LAFONT, O.;CHAMPEYROL, B.;DELABOS, C.;GARNIER, J.;C+, EUR. J. MED. CHEM., 26,(1991) N, C. 79-84
  作者：MENAGER, S.、LOIRE, C.、LAFONT, O.、CHAMPEYROL, B.、DELABOS, C.、GARNIER, J.、C+

  DOI：——

  日期：——