2-[N-(2-Tolyl)carbamoylmethyl)sulfonyl-4,6-dimethyl-5-bromopyrimidine | 79685-52-2

• 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: 2-[N-(2-Tolyl)carbamoylmethyl)sulfonyl-4,6-dimethyl-5-bromopyrimidine
• 英文别名: 2-(5-bromo-4,6-dimethylpyrimidin-2-yl)sulfonyl-N-(2-methylphenyl)acetamide
• CAS: 79685-52-2
• 化学式: C₁₅H₁₆BrN₃O₃S
• 分子量: 398.28
• InChiKey: CGMWNUBMHUCUQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  97.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-[N-(2-tolyl)carbamoylmethyl)thio-4,6-dimethyl-5-bromopyrimidine 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 以85%的产率得到2-[N-(2-Tolyl)carbamoylmethyl)sulfonyl-4,6-dimethyl-5-bromopyrimidine
  参考文献：
  名称：

  Pyrimidine-2-sulphides and their S-oxides for use in medicine and

  摘要：

  式##STR1##中的化合物（其中X代表卤素原子；n为0、1或2；R.sup.1和R.sup.2，可以相同也可以不同，每个代表氢原子或羧基、酯化羧基、酰胺基或单或双-C.sub.1-4烷基酰胺基或C.sub.1-4烷基基团，如果需要，可以带有羧基或酯化羧基团；R.sup.3代表C.sub.1-32饱和或不饱和、直链或支链、环状或非环状脂肪族基团或芳基脂肪族基团、芳基脂肪族基团、杂环取代脂肪族基团、杂环基团或芳基基团，这些基团如果需要，可以带有一个或多个卤素原子和氧代、硝基、羟基、醚化羟基、酯化羟基、一级、二级或三级氨基、酰胺基、醚化巯基或S.dbd.O或--SO.sub.2衍生物和酯化膦酸基团的取代基）以及存在酸性或碱性基团时，其生理相容盐已被发现可用于对抗异常细胞增殖。这些化合物可通过氧化相应的硫醚、通过与亚砜酸反应从嘧啶的2位处置换一个离去原子或基团，或通过嘧啶环的环闭合制备。

  公开号：

  US04423047A1

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
• Pyrimidine-2-sulphides and their S-oxides for use in medicine and
  申请人：Nyegaard & Co. A/S

  公开号：US04423047A1

  公开（公告）日：1983-12-27

  Compounds of the formula ##STR1## (wherein X represents a halogen atom; n is 0, 1 or 2; R.sup.1 and R.sup.2, which may be the same or different, each represents a hydrogen atom or a carboxyl, esterified carboxyl, amido or mono- or di-C.sub.1-4 alkylamido group or a C.sub.1-4 alkyl group which may if desired carry a carboxyl or esterified carboxyl group; and R.sup.3 represents a C.sub.1-32 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.dbd.O or --SO.sub.2 derivatives thereof and esterified phosphonic 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##STR1##中的化合物（其中X代表卤素原子；n为0、1或2；R.sup.1和R.sup.2，可以相同也可以不同，每个代表氢原子或羧基、酯化羧基、酰胺基或单或双-C.sub.1-4烷基酰胺基或C.sub.1-4烷基基团，如果需要，可以带有羧基或酯化羧基团；R.sup.3代表C.sub.1-32饱和或不饱和、直链或支链、环状或非环状脂肪族基团或芳基脂肪族基团、芳基脂肪族基团、杂环取代脂肪族基团、杂环基团或芳基基团，这些基团如果需要，可以带有一个或多个卤素原子和氧代、硝基、羟基、醚化羟基、酯化羟基、一级、二级或三级氨基、酰胺基、醚化巯基或S.dbd.O或--SO.sub.2衍生物和酯化膦酸基团的取代基）以及存在酸性或碱性基团时，其生理相容盐已被发现可用于对抗异常细胞增殖。这些化合物可通过氧化相应的硫醚、通过与亚砜酸反应从嘧啶的2位处置换一个离去原子或基团，或通过嘧啶环的环闭合制备。