tert-butyl N-methyl-N-(2-methylsulfanyl-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)carbamate | 554412-62-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl N-methyl-N-(2-methylsulfanyl-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)carbamate
• CAS: 554412-62-3
• 化学式: C₁₁H₁₉N₃O₃S
• 分子量: 273.356
• InChiKey: XNMNUSTZXFLZGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  96.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl N-methyl-N-(2-methylsulfanyl-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)carbamate 在 potassium carbonate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 3.5h， 生成 Benzyl 2-methylimino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-1,3-diazinane-1-carboxylate
  参考文献：
  名称：

  A new and convergent synthesis for 2,5-diamino-tetrahydropyrimidones

  摘要：

  AN1057A/B has shown potent activity against MRSA. A novel and concise route to the synthesis of its heterocycle core 2,5-diamino-5,6-dihydro-1H-pyrimidine-4-one is described. This methodology allows the synthesis of an array of analogs with different amine substitutions at the 2-position. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)00226-0
• 作为产物：
  描述：

  N-Boc-N-methyl-dehydroalanine methyl ester 、 2-甲基-2-疏基硫酸脲 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 30.0h， 以68%的产率得到tert-butyl N-methyl-N-(2-methylsulfanyl-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)carbamate
  参考文献：
  名称：

  A new and convergent synthesis for 2,5-diamino-tetrahydropyrimidones

  摘要：

  AN1057A/B has shown potent activity against MRSA. A novel and concise route to the synthesis of its heterocycle core 2,5-diamino-5,6-dihydro-1H-pyrimidine-4-one is described. This methodology allows the synthesis of an array of analogs with different amine substitutions at the 2-position. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)00226-0

文献信息

• A new and convergent synthesis for 2,5-diamino-tetrahydropyrimidones
  作者：Lianhong Xu、Lijun Zhang、Clifford M. Bryant、Choung U. Kim

  DOI：10.1016/s0040-4039(03)00226-0

  日期：2003.3

  AN1057A/B has shown potent activity against MRSA. A novel and concise route to the synthesis of its heterocycle core 2,5-diamino-5,6-dihydro-1H-pyrimidine-4-one is described. This methodology allows the synthesis of an array of analogs with different amine substitutions at the 2-position. (C) 2003 Elsevier Science Ltd. All rights reserved.