6-hydroxy-1,3-dimethyl-5-[2-methylamino-4-(4-methylphenyl)thiazol-5-yl]pyrimidine-2,4(1H,3H)-dione | 1430203-61-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6-hydroxy-1,3-dimethyl-5-[2-methylamino-4-(4-methylphenyl)thiazol-5-yl]pyrimidine-2,4(1H,3H)-dione
• 英文别名: 6-Hydroxy-1,3-dimethyl-5-[2-(methylamino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]pyrimidine-2,4-dione；6-hydroxy-1,3-dimethyl-5-[2-(methylamino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]pyrimidine-2,4-dione
• CAS: 1430203-61-4
• 化学式: C₁₇H₁₈N₄O₃S
• 分子量: 358.421
• InChiKey: MYUZLUVWXLMVND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,3-二甲基巴比妥酸 、 4-甲基苯基乙二醛水合物 、 N-甲硫脲 以 乙醇 为溶剂， 以30%的产率得到6-hydroxy-1,3-dimethyl-5-[2-methylamino-4-(4-methylphenyl)thiazol-5-yl]pyrimidine-2,4(1H,3H)-dione
  参考文献：
  名称：

  Three-component condensation of 1,3-dimethyl-barbituric acid, arylglyoxals, and substituted thioureas

  摘要：

  4-Aryl-2-methylaminothiazoles and 5-aryl-2-mercapto-1-methylimidazoles, containing a fragment of 1,3-dimethylbarbituric acid, have been synthesized by the one-pot three-component condensation of 1,3-dimethylbarbituric acid, arylglyoxal hydrates, and N-methylthiourea. The analogous reaction involving N-arylthioureas proceeds regioselectively with the formation of 4-aryl-2-arylaminothiazoles. It was established that in the crystalline state 5-aryl-2-mercaptoimidazoles exist in the imidazoline-2-thione form.

  DOI：

  10.1007/s10593-013-1214-4