2-(2-Thienylmethoxycarbonylmethyl)sulfonyl-4,6-dimethyl-5-bromopyrimidine | 79685-54-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-(2-Thienylmethoxycarbonylmethyl)sulfonyl-4,6-dimethyl-5-bromopyrimidine
• 英文别名: Thiophen-2-ylmethyl 2-(5-bromo-4,6-dimethylpyrimidin-2-yl)sulfonylacetate
• CAS: 79685-54-4
• 化学式: C₁₃H₁₃BrN₂O₄S₂
• 分子量: 405.293
• InChiKey: DVKOYUPWZWIPGR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  123
• 氢给体数：
  0
• 氢受体数：
  7

文献信息

• Pyrimidine-2-sulphides and their S-oxides for use in medicine, pharmaceutical compositions containing them, processes for their preparation and such compounds when novel per se
  申请人：NYEGAARD & CO. A/S

  公开号：EP0033195A1

  公开（公告）日：1981-08-05

  Compounds of the formula (wherein X represents a halogen atom; nis 0,1 or 2; R1 and R2, which may be the same or different, each represents a hydrogen atom or a carboxyl, esterified carboxyl, amido or mono-or di-C1-4 alkylamido group or a C1-4 alkyl group which may if desired carry a carboxyl or esterified carboxyl group; and R3 represents a Ci-32 saturated or unsaturated, straight or branched, cyclic or acyclic aliphatic group or an araliphatic or heterocyclic substituted aliphatic group, a heterocyclic group or an aryl group which groups may if desired carry one or more substituents selected from halogen atoms and oxo, nitro, hydroxy, etherified hydroxy, esterified hydroxy, primary, secondary or tertiary amino, acylamino etherified mercapto or S = 0 or -SO2 derivatives thereof and esterified phosphoric acid groups) and, where an acidic or basic group is present, physiologically compatible salts thereof have been found to be of use in combating abnormal cell proliferation. The compounds are prepared inter alia by oxidation of the corresponding sulfide, displacement of a leaving atom or group from the 2-position of the pyrimidine by reaction with a sulfinic acid or by ring closure of the pyrimidine ring.

  式中化合物 (其中 X 代表卤素原子；n 为 0、1 或 2；R1 和 R2（可以相同或不同）各自代表氢原子或羧基、酯化羧基、氨基或单或双-C1-4 烷基氨基或 C1-4 烷基（如需要可带羧基或酯化羧基）；在存在酸性或碱性基团的情况下，其生理相容性盐类可用于抑制异常细胞增殖。这些化合物的制备方法包括相应硫化物的氧化、通过与亚硫酸反应将嘧啶 2 位上的离去原子或基团置换或嘧啶环的闭环。
• US4423047A
  申请人：——

  公开号：US4423047A

  公开（公告）日：1983-12-27