4-Chloro-5-(4-fluorophenyl)-6-[4-(methylsulfonyl)phenyl]-2-(trifluoro methyl)pyrimidine | 651315-75-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-Chloro-5-(4-fluorophenyl)-6-[4-(methylsulfonyl)phenyl]-2-(trifluoro methyl)pyrimidine
• 英文别名: 4-chloro-5-(4-fluorophenyl)-6-[4-(methylsulfonyl)phenyl]-2-(trifluoromethyl)pyrimidine；4-chloro-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
• CAS: 651315-75-2
• 化学式: C₁₈H₁₁ClF₄N₂O₂S
• 分子量: 430.81
• InChiKey: NXFYVUOFEVVZAS-UHFFFAOYSA-N

物化性质

• 沸点：
  466.6±45.0 °C(Predicted)
• 密度：
  1.446±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  4-Chloro-5-(4-fluorophenyl)-6-[4-(methylsulfonyl)phenyl]-2-(trifluoro methyl)pyrimidine 、 香草酸甲酯 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 12.0h， 生成 Methyl-3-methoxy-4-({6-[4-(methylsulfonyl)phenyl]-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl}oxy)benzoate
  参考文献：
  名称：

  Novel heterocycles

  摘要：

  本发明涉及新颖的杂环化合物，其一般式为（I），它们的衍生物、类似物、互变异构体、立体异构体、多晶形态、水合物、溶剂合物、药学上可接受的盐和组合物、代谢物以及前药。本发明特别提供了一般式（I）的新型杂环化合物。还包括一种治疗免疫性疾病、炎症、疼痛障碍、类风湿性关节炎、骨质疏松症、多发性骨髓瘤、葡萄膜炎、急性和慢性骨髓性白血病、缺血性心脏病、动脉粥样硬化、癌症、缺血性细胞损伤、胰岛β细胞破坏、骨关节炎、类风湿脊柱炎、痛风性关节炎、炎症性肠病、成人呼吸窘迫综合征（ARDS）、牛皮癣、克罗恩病、过敏性鼻炎、溃疡性结肠炎、过敏性休克、接触性皮炎、肌肉退化、虚弱、哮喘、骨吸收性疾病、缺血再灌注损伤、脑创伤、多发性硬化、败血症、脓毒性休克、中毒性休克综合征、发热以及哺乳动物因感染引起的肌痛的方法，包括向哺乳动物施用上述一般式（I）的化合物的有效量。

  公开号：

  US20070167413A1

文献信息

• Novel heterocycles
  申请人：Srinivas Akella Satya Surya Visweswara

  公开号：US20070167413A1

  公开（公告）日：2007-07-19

  The present invention relates to novel heterocyclic compounds of the general formula (I), their derivatives, analogs, tautomeric forms, stereoisomers, polymorphs, hydrates, solvates, pharmaceutically acceptable salts and compositions, metabolites and prodrugs thereof. The present invention more particularly provides novel hetereocycles of the general formula (I). Also included is a method of treatment of immunological diseases, inflammation, pain disorder, rheumatoid arthritis; osteoporosis; multiple myeloma; uveititis; acute and chronic myelogenous leukemia; ischemic heart disease; atherosclerosis; cancer; ischemic-induced cell damage; pancreatic beta cell destruction; osteoarthritis; rheumatoid spondylitis; gouty arthritis; inflammatory bowel disease; adult respiratory distress syndrome (ARDS); psoriasis; Crohn's disease; allergic rhinitis; ulcerative colitis; anaphylaxis; contact dermatitis; muscle degeneration; cachexia; asthma; bone resorption diseases; ischemia reperfusion injury; brain trauma; multiple sclerosis; sepsis; septic shock; toxic shock syndrome; fever, and myalgias due to infection in a mammal comprising administering an effective amount of a compound of formula (I) as described above.

  本发明涉及新颖的杂环化合物，其一般式为（I），它们的衍生物、类似物、互变异构体、立体异构体、多晶形态、水合物、溶剂合物、药学上可接受的盐和组合物、代谢物以及前药。本发明特别提供了一般式（I）的新型杂环化合物。还包括一种治疗免疫性疾病、炎症、疼痛障碍、类风湿性关节炎、骨质疏松症、多发性骨髓瘤、葡萄膜炎、急性和慢性骨髓性白血病、缺血性心脏病、动脉粥样硬化、癌症、缺血性细胞损伤、胰岛β细胞破坏、骨关节炎、类风湿脊柱炎、痛风性关节炎、炎症性肠病、成人呼吸窘迫综合征（ARDS）、牛皮癣、克罗恩病、过敏性鼻炎、溃疡性结肠炎、过敏性休克、接触性皮炎、肌肉退化、虚弱、哮喘、骨吸收性疾病、缺血再灌注损伤、脑创伤、多发性硬化、败血症、脓毒性休克、中毒性休克综合征、发热以及哺乳动物因感染引起的肌痛的方法，包括向哺乳动物施用上述一般式（I）的化合物的有效量。
• [EN] NOVEL BIO-ACTIVE MOLECULES<br/>[FR] NOUVELLES MOLECULES BIOACTIVES
  申请人：ORCHID CHEMICALS & PHARM LTD

  公开号：WO2004009560A1

  公开（公告）日：2004-01-29

  The present invention relates to novel derivatives of the general formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their polymorphs, their hydrates, their solvates, their pharmaceutically acceptable salts and pharmaceutically acceptable compositions containing them. The present invention more particularly provides novel pyrimidine derivatives of the general formula (I).

  本发明涉及一般式(I)的新颖衍生物，它们的衍生物，类似物，互变异构体，立体异构体，多晶形态，水合物，溶剂合物，其药学上可接受的盐以及含有它们的药学上可接受的组合物。本发明更具体提供了一般式(I)的新颖嘧啶衍生物。
• Novel bio-active molecules
  申请人：Agarwal Kumar Shiv

  公开号：US20050107413A1

  公开（公告）日：2005-05-19

  The present invention relates to novel derivatives of the general formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their polymorphs, their hydrates, their solvates, their pharmaceutically acceptable salts and pharmaceutically acceptable compositions containing them. The present invention more particularly provides novel pyrimidine derivatives of the general formula (I).

  本发明涉及一般式（I）的新衍生物，其衍生物，类似物，互变异构体，立体异构体，多晶形，水合物，溶剂化物，其药学上可接受的盐和包含它们的药学上可接受的组合物。本发明更具体地提供了一般式（I）的新嘧啶衍生物。
• Heterocycles
  申请人：Orchid Research Laboratories Limited

  公开号：US07863446B2

  公开（公告）日：2011-01-04

  Novel heterocyclic compounds of the general formula (I), their derivatives, analogs, tautomeric forms, stereoisomers, polymorphs, hydrates, solvates, pharmaceutically acceptable salts, pharmaceutical compositions, metabolites and prodrugs thereof are described. These compounds are useful in the treatment of immunological diseases, inflammation, pain disorder, rheumatoid arthritis; osteoporosis; multiple myeloma; uveititis; acute and chronic myelogenous leukemia; atherosclerosis; cancer; cachexia; ischemic-induced cell-damage; pancreatic beta cell destruction; osteoarthritis; rheumatoid spondylitis; gouty arthritis; inflammatory bowel disease; adult respiratory distress syndrome (ARDS); psoriasis; Crohn's disease; allergic rhinitis; ulcerative colitis; anaphylaxis; contact dermatitis; muscle degeneration; asthma; COPD; bone resorption diseases; multiple sclerosis; sepsis; septic shock; toxic shock syndrome and fever. More particularly these compounds are useful as PDE4 inhibitors, and useful for treating PDE4 mediated diseases.

  本发明涉及一般式（I）的新型杂环化合物及其衍生物、类似物、互变异构体、立体异构体、多晶形、水合物、溶剂物、药学上可接受的盐、药物组合物、代谢产物和前药。这些化合物在治疗免疫性疾病、炎症、疼痛障碍、类风湿性关节炎、骨质疏松症、多发性骨髓瘤、葡萄膜炎、急性和慢性髓细胞白血病、动脉粥样硬化、癌症、消瘦症、缺血性细胞损伤、胰岛β细胞破坏、骨关节炎、类风湿脊柱炎、痛风性关节炎、炎症性肠病、成人呼吸窘迫综合症（ARDS）、银屑病、克罗恩病、过敏性鼻炎、溃疡性结肠炎、过敏性反应、接触性皮炎、肌肉退化、哮喘、慢性阻塞性肺病、骨吸收疾病、多发性硬化症、败血症、脓毒症休克、毒性休克综合征和发热方面具有用途。尤其是这些化合物在作为PDE4抑制剂方面具有用途，并且在治疗PDE4介导的疾病方面具有用途。
• PYRIMIDINE COMPOUNDS AND THEIR USES
  申请人：Orchid Chemicals and Pharmaceuticals Limited

  公开号：US20130172350A1

  公开（公告）日：2013-07-04

  Pyrimidine compounds of the general formula (I), their derivatives, analogs, tautomeric forms, stereoisomers, polymorphs, hydrates, solvates, pharmaceutically acceptable salts, pharmaceutical compositions, metabolites and prodrugs thereof, are useful are useful as PDE4 inhibitors and are useful for treating PDE4 mediated diseases and in the treatment of immunological diseases, inflammation, pain disorder, rheumatoid arthritis; osteoporosis; multiple myeloma; uveititis; acute and chronic myelogenous leukemia; atherosclerosis; cancer; cachexia; ischemic-induced cell damage; pancreatic beta cell destruction; osteoarthritis; rheumatoid spondylitis; gouty arthritis; inflammatory bowel disease; ARDS; psoriasis; Crohn's disease; allergic rhinitis; ulcerative colitis; anaphylaxis; contact dermatitis; muscle degeneration; asthma; COPD; bone resorption diseases; multiple sclerosis; sepsis; septic shock; toxic shock syndrome and fever.

  通式为(I)的嘧啶化合物、其衍生物、类似物、互变异构体、立体异构体、多晶形、水合物、溶剂物、药学上可接受的盐、制药组合物、代谢产物和前药，可用作PDE4抑制剂，用于治疗PDE4介导的疾病，以及治疗免疫性疾病、炎症、疼痛障碍、类风湿性关节炎、骨质疏松症、多发性骨髓瘤、葡萄膜炎、急性和慢性髓性白血病、动脉粥样硬化、癌症、消瘦症、缺血性细胞损伤、胰岛β细胞破坏、骨关节炎、类风湿性脊柱炎、痛风性关节炎、炎症性肠病、ARDS、银屑病、克罗恩病、过敏性鼻炎、溃疡性结肠炎、过敏性休克、接触性皮炎、肌肉退化、哮喘、COPD、骨吸收疾病、多发性硬化症、败血症、脓毒症休克、毒性休克综合征和发热的治疗。