6-chloro-2-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,5-diamine | 197802-88-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-chloro-2-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,5-diamine
• CAS: 197802-88-3
• 化学式: C₁₄H₁₇ClN₄
• 分子量: 276.769
• InChiKey: IELNDHOSKOMBIR-UHFFFAOYSA-N

物化性质

• 沸点：
  393.535±42.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.251±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.69
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  63.83
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  6-chloro-2-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,5-diamine 在 氢氧化钾 作用下， 以 丙酮 、 甲苯 为溶剂， 反应 41.0h， 生成 6-(1-Ethyl-pentylamino)-2,7-dimethyl-9-(2,4,6-trimethyl-phenyl)-7,9-dihydro-purin-8-one
  参考文献：
  名称：

  Purin-8-ones as corticotropin-releasing hormone (CRH-R1) receptor antagonists

  摘要：

  A series of purin-8-ones was prepared and discovered to have excellent binding affintity to the CRH-R1 receptor. Structure-activity studies focused on amine side-chain optimization, urea substitution and pyridyl isostere incorporation. Thus, the highly potent purin-8-ones show promise as a new class of potential anxiolytics and/or antidepressants. (C) 1999 DuPont Pharmaceuticals. Published by Elsevier Science I,td. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00108-0
• 作为产物：
  描述：

  2-methyl-5-nitro-4-(2,4,6-trimethylanilino)-1H-pyrimidin-6-one 在 铁粉 、 溶剂黄146 、 三氯氧磷 作用下， 以 甲醇 为溶剂， 反应 4.5h， 生成 6-chloro-2-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,5-diamine
  参考文献：
  名称：

  Purin-8-ones as corticotropin-releasing hormone (CRH-R1) receptor antagonists

  摘要：

  A series of purin-8-ones was prepared and discovered to have excellent binding affintity to the CRH-R1 receptor. Structure-activity studies focused on amine side-chain optimization, urea substitution and pyridyl isostere incorporation. Thus, the highly potent purin-8-ones show promise as a new class of potential anxiolytics and/or antidepressants. (C) 1999 DuPont Pharmaceuticals. Published by Elsevier Science I,td. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00108-0