2-amino-4-chloro-6-[N-methyl-N-(4-methylphenyl)amino]pyrimidine | 1173202-81-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-amino-4-chloro-6-[N-methyl-N-(4-methylphenyl)amino]pyrimidine
• 英文别名: 2-Amino-4-chloro-6-[n-methyl-n-(4-methylphenyl)amino]pyrimidine；6-chloro-4-N-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
• CAS: 1173202-81-7
• 化学式: C₁₂H₁₃ClN₄
• 分子量: 248.715
• InChiKey: WJTBTYHIOQSOTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 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：
  55
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氨基-4,6-二氯嘧啶 、 N-甲基-对甲基苯胺 反应 0.58h， 以92%的产率得到2-amino-4-chloro-6-[N-methyl-N-(4-methylphenyl)amino]pyrimidine
  参考文献：
  名称：

  2-Amino-4-chloro-6-[N-methyl-N-(4-methylphenyl)amino]pyrimidine: formationversusfragmentation of hydrogen-bonded chains of edge-fusedR₂²(8) rings in 4,6-disubstituted 2-aminopyrimidines

  摘要：

  Molecules of the title compound, C12H13ClN4, are linked by two independent N-H center dot center dot center dot N hydrogen bonds into a chain of edge-fused R-2(2)(8) rings. The significance of this study lies in its attempt to rationalize the patterns of supramolecular aggregation in the title compound and in a range of analogous 4,6-disubstituted 2-aminopyrimidines.

  DOI：

  10.1107/s0108270108016405

文献信息

• 2-Amino-4-chloro-6-[<i>N</i>-methyl-<i>N</i>-(4-methylphenyl)amino]pyrimidine: formation<i>versus</i>fragmentation of hydrogen-bonded chains of edge-fused<i>R</i>₂²(8) rings in 4,6-disubstituted 2-aminopyrimidines
  作者：Ricaurte Rodríguez、Manuel Nogueras、Justo Cobo、John N. Low、Christopher Glidewell

  DOI：10.1107/s0108270108016405

  日期：2008.7.15

  Molecules of the title compound, C12H13ClN4, are linked by two independent N-H center dot center dot center dot N hydrogen bonds into a chain of edge-fused R-2(2)(8) rings. The significance of this study lies in its attempt to rationalize the patterns of supramolecular aggregation in the title compound and in a range of analogous 4,6-disubstituted 2-aminopyrimidines.