6-[azepan-2-ylideneamino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione | 929975-78-0

• 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: 6-[azepan-2-ylideneamino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
• 英文别名: 1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione；1,3-dimethyl-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione
• CAS: 929975-78-0
• 化学式: C₁₂H₁₈N₄O₂
• mdl: MFCD09040484
• 分子量: 250.301
• InChiKey: GHGSRYSWVUWINP-UHFFFAOYSA-N

物化性质

• 沸点：
  413.1±55.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.583
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-[azepan-2-ylideneamino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 乙腈 为溶剂， 以73%的产率得到6-(azepan-2-ylideneamino)-5-bromo-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  An approach to alicyclic ring-fused xanthines

  摘要：

  A convenient three-step approach to the synthesis of five to eight-membered alicyclic ring-fused xanthines was developed. The method included reaction of lactim or thiolactim ethers with 6-aminouracils, followed by bromination and copper-catalyzed arylation. The procedure allowed preparation of the title compounds in 21-36% overall yields. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.08.014
• 作为产物：
  描述：

  1-氮杂-2-甲氧基-1-环庚烯 、 1,3-二甲基-6-氨基脲嘧啶 以 N,N-二甲基甲酰胺 为溶剂， 以51%的产率得到6-[azepan-2-ylideneamino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  An approach to alicyclic ring-fused xanthines

  摘要：

  A convenient three-step approach to the synthesis of five to eight-membered alicyclic ring-fused xanthines was developed. The method included reaction of lactim or thiolactim ethers with 6-aminouracils, followed by bromination and copper-catalyzed arylation. The procedure allowed preparation of the title compounds in 21-36% overall yields. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.08.014