2-amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3H)-one | 1215016-04-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3H)-one
• 英文别名: 2-amino-3-methyl-6-(methyl(phenyl)amino)-5-nitropyrimidin-4(3H)-one；2-amino-3-methyl-6-(N-methylanilino)-5-nitropyrimidin-4-one
• CAS: 1215016-04-8
• 化学式: C₁₂H₁₃N₅O₃
• 分子量: 275.267
• InChiKey: AUKMDGKSVLNHOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-amino-6-(methyl(phenyl)amino)-5-nitropyrimidin-4(3H)-one 、 硫酸二甲酯 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以97%的产率得到2-amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3H)-one
  参考文献：
  名称：

  2-Amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3H)-one: polarized molecules within hydrogen-bonded sheets

  摘要：

  The pyrimidinone ring in the title compound, C12H13N5O3, is effectively planar, despite the presence of five substituents. The bond distances provide evidence for significant polarization of the electronic structure, with charge separation, and the molecules are linked into sheets by a combination of N-H center dot center dot center dot O and N-H center dot center dot center dot pi(arene) hydrogen bonds. Comparisons are made with the molecular and supramolecular structures of the precursor compound 2-amino-6-[methyl(phenyl) amino]-5-nitropyrimidin-4(3H)-one.

  DOI：

  10.1107/s010827010902887x

文献信息

• 2-Amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3<i>H</i>)-one: polarized molecules within hydrogen-bonded sheets
  作者：Ricaurte Rodríguez、Manuel Nogueras、Justo Cobo、Christopher Glidewell

  DOI：10.1107/s010827010902887x

  日期：2009.9.15

  The pyrimidinone ring in the title compound, C12H13N5O3, is effectively planar, despite the presence of five substituents. The bond distances provide evidence for significant polarization of the electronic structure, with charge separation, and the molecules are linked into sheets by a combination of N-H center dot center dot center dot O and N-H center dot center dot center dot pi(arene) hydrogen bonds. Comparisons are made with the molecular and supramolecular structures of the precursor compound 2-amino-6-[methyl(phenyl) amino]-5-nitropyrimidin-4(3H)-one.