2-[(allyl)(5-(but-3-enyl)-6-methyl-2-phenyl-pyrimidin-4-yl)amino]-4-methyl-pentanoic acid benzylamide | 946088-40-0

• 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: 2-[(allyl)(5-(but-3-enyl)-6-methyl-2-phenyl-pyrimidin-4-yl)amino]-4-methyl-pentanoic acid benzylamide
• 英文别名: N-benzyl-2-[(5-but-3-enyl-6-methyl-2-phenylpyrimidin-4-yl)-prop-2-enylamino]-4-methylpentanamide
• CAS: 946088-40-0
• 化学式: C₃₁H₃₈N₄O
• 分子量: 482.669
• InChiKey: FJJIRVALGSDZJH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  36
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[(allyl)(5-(but-3-enyl)-6-methyl-2-phenyl-pyrimidin-4-yl)amino]-4-methyl-pentanoic acid benzylamide 在 Hoveyda-Grubbs catalyst second generation 作用下， 以 甲苯 为溶剂， 反应 60.0h， 以73%的产率得到
  参考文献：
  名称：

  New Ugi-Smiles-Metathesis Strategy toward the Synthesis of Pyrimido Azepines

  摘要：

  A new strategy involving Ugi-Smiles coupling followed by ring-closure metathesis is described herein for the preparation of pyrimidine-fused heterocyclic scaffolds. The scope of this sequence is presented in relation with the heteroatom effect observed in the Ugi-Smiles coupling.

  DOI：

  10.1021/jo070706c
• 作为产物：
  描述：

  2-acetyl-hex-5-enoic acid ethyl ester 在 sodium ethanolate 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 96.0h， 生成 2-[(allyl)(5-(but-3-enyl)-6-methyl-2-phenyl-pyrimidin-4-yl)amino]-4-methyl-pentanoic acid benzylamide
  参考文献：
  名称：

  New Ugi-Smiles-Metathesis Strategy toward the Synthesis of Pyrimido Azepines

  摘要：

  A new strategy involving Ugi-Smiles coupling followed by ring-closure metathesis is described herein for the preparation of pyrimidine-fused heterocyclic scaffolds. The scope of this sequence is presented in relation with the heteroatom effect observed in the Ugi-Smiles coupling.

  DOI：

  10.1021/jo070706c