2-methyl-5-phenyl-1H-pyrimido<4',5':4,5>pyrimido<1,2-a>benzimidazole-4-one | 138610-10-3

• 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: 2-methyl-5-phenyl-1H-pyrimido<4',5':4,5>pyrimido<1,2-a>benzimidazole-4-one
• 英文别名: 2-Methyl-5-phenyl-1h-pyrimido[4',5':4,5]pyrimido[1,2-a]benzimidazol-4-one；5-methyl-9-phenyl-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,4,8,11,13,15-heptaen-7-one
• CAS: 138610-10-3
• 化学式: C₁₉H₁₃N₅O
• 分子量: 327.345
• InChiKey: SCFPWZWSZBZTFJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  69.4
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  N'-<3-ethoxycarbonyl-4-phenylpyrimido<1,2-a>benzimidazol-2-yl>-N,N-dimethylacetamidine 在 乙酸铵 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以45%的产率得到2-methyl-5-phenyl-1H-pyrimido<4',5':4,5>pyrimido<1,2-a>benzimidazole-4-one
  参考文献：
  名称：

  Synthesis of derivatives of the new heterocyclic system pyrimido[4?,5?:4,5]pyrimido[1,2-a]benzimidazole

  摘要：

  3-Phenyl-5-methyl(phenyl)-1H,3H-pyrimido[4',5':4,5]pyrimido[1,2-a]benzimidazole-2,4-diones were obtained by the cyclization of N- phenyl-N'-[3-ethoxycarbonyl-4-methyl(phenyl)pyrimido[1,2-a]benzimidazol-2-yl]ureas by the action of potassium carbonate. 2-Methyl-5-phenyl-1H-pyrimido[4',5':4,5]pyrimido[1,2-a]benzimidazol-4-one was obtained by the reaction of N'-3-ethoxycarbonyl-4-phenylpyrimido[1,2-a]benzimidazol-2-yl]-N,N-dimethylacetamidine with ammonium acetate in ethanol. The synthesized compounds are members of a new heterocyclic system. The molecular and crystal structure of the solvate of 3-phenyl-5-methyl-1H,3H-pyrimido[4',5':4,5]pyrimido[1,2-a]benzimidazole-2,4-dione with two molecules of DMF was studied by x-ray crystallographic analysis.

  DOI：

  10.1007/bf00961049