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4-amino-2-(3-bromophenylmethylthio)-6-hydroxypyrimidine | 166751-41-3

中文名称
——
中文别名
——
英文名称
4-amino-2-(3-bromophenylmethylthio)-6-hydroxypyrimidine
英文别名
6-Amino-2-[(3-bromobenzyl)sulfanyl]pyrimidin-4-ol;4-amino-2-[(3-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
4-amino-2-(3-bromophenylmethylthio)-6-hydroxypyrimidine化学式
CAS
166751-41-3
化学式
C11H10BrN3OS
mdl
MFCD05599009
分子量
312.19
InChiKey
GJPRMOUJVPHXDS-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    447.7±55.0 °C(Predicted)
  • 密度:
    1.70±0.1 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.9
  • 重原子数:
    17
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.09
  • 拓扑面积:
    92.8
  • 氢给体数:
    2
  • 氢受体数:
    4

上下游信息

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    参考文献:
    名称:
    Pyrimidine-thioalkyl and alkylether compounds
    摘要:
    该发明涉及Formula I的嘧啶硫代烷基和烷基醚化合物,以及Formula IA的嘧啶硫代烷基和烷基醚化合物,即Formula I中R4选自-H或-NR15R16的基团,其中R15为-H,R16为-H,C1-C6烷基,-NH2或R15和R16一起与-N形成1-吡咯啉基、1-吗啉基或1-哌啶基;以及R6选自-H或卤素(优选-Cl)的基团,总体规定是R4和R6不能同时为-H;Formula IA的化合物在治疗HIV阳性个体中是有用的。
    公开号:
    EP1247804A1
  • 作为产物:
    描述:
    6-氨基-2-硫脲嘧啶 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 作用下, 生成 4-amino-2-(3-bromophenylmethylthio)-6-hydroxypyrimidine
    参考文献:
    名称:
    Pyrimidine Thioethers:  A Novel Class of HIV-1 Reverse Transcriptase Inhibitors with Activity Against BHAP-Resistant HIV
    摘要:
    A series of pyrimidine thioethers was synthesized and evaluated for inhibitory properties against wild-type HIV-1 reverse transcriptase (RT) and an RT carrying the resistance-conferring mutation P236L. Modifications of both the pyrimidine and the functionality attached through the thioether yielded several analogues, which demonstrated activity against both enzyme types, with IC50 values as low as 190 nM against wild-type and 66 nM against P236L RT. Evaluation of a select number of pyrimidine thioethers in cell culture showed that these compounds have excellent activity against HIV-1(IIIB)-WT and retain good activity against a laboratory-derived HIV-1(MF) delavirdine-resistant variant.
    DOI:
    10.1021/jm9800806
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文献信息

  • Pyrimidine-thioalkyl and alkylether compounds
    申请人:PHARMACIA & UPJOHN COMPANY
    公开号:EP1247804A1
    公开(公告)日:2002-10-09
    The subject invention relates to pyrimidine-thioalkyl and alkylether compounds of Formula I and pyrimidine-thioalkyl and alkylethers of Formula IA, namely the compounds of Formula I where R4 is selected from the group consisting of -H or -NR15R16 where R15 is -H and R16 is -H, C1-C6 alkyl, -NH2 or R15 and R16 taken together with the -N form 1-pyrrolidino, 1-morpholino or 1-piperidino; and R6 is selected from the group consisting of -H, or halo (preferably -Cl); with the overall provisio that R4 and R6 are not both -H; The compounds of Formula IA are useful in the treatment of individuals who are HIV positive.
    该发明涉及Formula I的嘧啶硫代烷基和烷基醚化合物,以及Formula IA的嘧啶硫代烷基和烷基醚化合物,即Formula I中R4选自-H或-NR15R16的基团,其中R15为-H,R16为-H,C1-C6烷基,-NH2或R15和R16一起与-N形成1-吡咯啉基、1-吗啉基或1-哌啶基;以及R6选自-H或卤素(优选-Cl)的基团,总体规定是R4和R6不能同时为-H;Formula IA的化合物在治疗HIV阳性个体中是有用的。
  • Alpha-substituted pyrimidine-thioalkyl and alkylether compounds
    申请人:PHARMACIA & UPJOHN COMPANY
    公开号:EP1449835A2
    公开(公告)日:2004-08-25
    The subject invention relates to pyrimidine-thioalkyl and alkylether compounds of Formula I and pyrimidine-thioalkyl and alkylethers of Formula IA, namely the compounds of Formula I where R4 is selected from the group consisting of -H or -NR15R16 where R15 is -H and R16 is -H, C1-C6 alkyl, -NH2 or R15 and R16 taken together with the -N form 1-pyrrolidino, 1-morpholino or 1-piperidino; and R6 is selected from the group consisting of -H, or halo (preferably -CI); with the overall provisio that R4 and R6 are not both -H; The compounds of Formula IA are useful in the treatment of individuals who are HIV positive being inhibitors of viral reverse transcriptase.
    本发明涉及式 I 的嘧啶硫烷基和烷基醚化合物 和式 IA 的嘧啶硫代烷基和烷基醚,即式 I 的化合物,其中 R4 选自由-H 或-NR15R16 组成的组,其中 R15 为-H,R16 为-H、C1-C6 烷基、-NH2 或 R15 和 R16 与-N 共同形成 1-吡咯烷基、1-吗啉基或 1-哌啶基;以及 R6 选自-H 或卤代物(最好是-CI)组成的组;但 R4 和 R6 不能都是-H; 式 IA 的化合物作为病毒逆转录酶的抑制剂,可用于治疗 HIV 阳性患者。
  • PYRIMIDINE-THIOALKYL AND ALKYLETHER COMPOUNDS
    申请人:THE UPJOHN COMPANY
    公开号:EP0728130A1
    公开(公告)日:1996-08-28
  • [EN] PYRIMIDINE-THIOALKYL AND ALKYLETHER COMPOUNDS<br/>[FR] COMPOSES A BASE DE PYRIMIDINE-THIOALKYLE ET D'ALKYLETHER
    申请人:THE UPJOHN COMPANY
    公开号:WO1995013267A1
    公开(公告)日:1995-05-18
    (EN) The subject invention relates to pyrimidine-thioalkyl and alkylether compounds of Formula (I) and pyrimidine-thioalkyl and alkylethers of Formula (IA), namely the compounds of Formula (I) where R4 is selected from the group consisting of -H or -NR15R16 where R15 is -H and R16 is -H, C1-C6 alkyl, -NH2 or R15 and R16 taken together with the -N form 1-pyrrolidino, 1-morpholino or 1-piperidino; and R6 is selected from the group consisting of -H, or halo (preferably -Cl); with the overall proviso that R4 and R6 are not both -H. The compounds of Formula (IA) are useful in the treatment of individuals who are HIV positive.(FR) L'invention concerne des composés à base de pyrimidine-thioalkyle et d'alkyléther de formule (I) ainsi qu'à base de pyrimidine-thioalkyle et d'alkyléther de formule (IA), c'est-à-dire ceux de la formule (I) où R4 est choisi dans le groupe consistant en -H ou -NR15R16 où R15 représente -H et R16 représente -H, C1-6 alkyle, -NH2 ou bien où R15 et R16 pris conjointement avec le -N forment 1-pyrrolidino, 1-morpholino ou 1-piperidino; et R6 est choisi dans le groupe consistant en -H ou halo (de préférence -Cl); à la condition générale que R4 et R6 ne représentent pas tous les deux -H. Les composés de la formule (IA) se révèlent utiles pour traiter des personnes séropositives au VIH.
  • Pyrimidine Thioethers:  A Novel Class of HIV-1 Reverse Transcriptase Inhibitors with Activity Against BHAP-Resistant HIV
    作者:Richard A. Nugent、Stephen T. Schlachter、Michael J. Murphy、Gary J. Cleek、Toni J. Poel、Donn G. Wishka、David R. Graber、Yoshihiko Yagi、Barbara J. Keiser、Robert A. Olmsted、Laurie A. Kopta、Steven M. Swaney、Susan M. Poppe、Joel Morris、W. Gary Tarpley、Richard C. Thomas
    DOI:10.1021/jm9800806
    日期:1998.9.1
    A series of pyrimidine thioethers was synthesized and evaluated for inhibitory properties against wild-type HIV-1 reverse transcriptase (RT) and an RT carrying the resistance-conferring mutation P236L. Modifications of both the pyrimidine and the functionality attached through the thioether yielded several analogues, which demonstrated activity against both enzyme types, with IC50 values as low as 190 nM against wild-type and 66 nM against P236L RT. Evaluation of a select number of pyrimidine thioethers in cell culture showed that these compounds have excellent activity against HIV-1(IIIB)-WT and retain good activity against a laboratory-derived HIV-1(MF) delavirdine-resistant variant.
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