4-[4-Hydroxy-5-(2-hydroxy-ethyl)-6-methyl-pyrimidin-2-ylamino]-benzonitrile | 885453-47-4

• 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: 4-[4-Hydroxy-5-(2-hydroxy-ethyl)-6-methyl-pyrimidin-2-ylamino]-benzonitrile
• 英文别名: 4-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile
• CAS: 885453-47-4
• 化学式: C₁₄H₁₄N₄O₂
• 分子量: 270.291
• InChiKey: DYOCMCZELDFNPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  97.5
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[4-Hydroxy-5-(2-hydroxy-ethyl)-6-methyl-pyrimidin-2-ylamino]-benzonitrile 在 三氯氧磷 、 potassium carbonate 作用下， 以 水 为溶剂， 反应 168.0h， 以78%的产率得到4-[[4-Chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
  参考文献：
  名称：

  WO2006/45828

  摘要：

  公开号：
• 作为产物：
  描述：

  α-乙酰基-γ-丁内酯 、 对胍基苯腈盐酸盐 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 48.0h， 以74%的产率得到4-[4-Hydroxy-5-(2-hydroxy-ethyl)-6-methyl-pyrimidin-2-ylamino]-benzonitrile
  参考文献：
  名称：

  WO2006/45828

  摘要：

  公开号：

文献信息

• HIV INHIBITING BICYCLIC PYRIMIDINE DERIVATIVES
  申请人：Janssen R&D Ireland

  公开号：EP1807430B1

  公开（公告）日：2014-07-23
• Hiv Inhibiting Bicyclic Pyrimdine Derivatives
  申请人：Guillemont Emile Georges Jerome

  公开号：US20080085907A1

  公开（公告）日：2008-04-10

  HIV replication inhibitors of formula ( 1 ) N-oxides, pharmaceutically acceptable addition salts, quaternary amines or stereoisomeric forms thereof, wherein -a 1 =a 2 -a 3 =a 4 - is —CH═CH—CH═CH—, —N═CH—CH═CH—, —N═CH—N═CH—, —N═CH—CH═N—, —N═N—CH═CH—; -b 1 =b 2 -b 3 =b 4 - is —CH═CH—CH═CH—, —N═CH—CH═CH—, —N═CH—N═CH—, —N═CH—CH═N—, —N═N—CH═CH—; n and m is 0, 1, 2, 3 and in certain cases also 4; R 1 is hydrogen; aryl; formyl; C 1-6 alkylcarbonyl: optionally substituted C 1-6 alkyl; C 1-6 alkyloxycarbonyl; R 2 is OH; halo; optionally substituted C 1-6 alkyl, C 2-6 alkenyl or C 2-6 alkynyl; substituted carbonyl; carboxyl; CN; nitro; amino; substituted amino; polyhalomethyl; polyhalomethylthio; —S(═O) p R 6 ; C(═NH)R 6 ; R 2a is CN; amino; substituted amino; optionally substituted C 1-6 alkyl; halo; optionally substituted C 1-6 alkyloxy; substituted carbonyl; —CH═N—NH—C(═O)—R 16 ; optionally substituted C 1-6 alkyloxyC 1-6 alkyl; substituted C 2-6 alkenyl or C 2-6 alkynyl; —C(═N—O—R 8 )—C 1-4 alkyl; R 7 or —X—R 4 ; R 3 is CN; amino; C 1-6 alkyl; halo; optionally substituted C 1-6 alkyloxy; substituted carbonyl; —CH═N—NH—C(═O)—R 16 : substituted C 1-6 alkyl; optionally substituted C 1-6 alkyloxyC 1-6 alkyl; substituted C 2-6 alkenyl or C 2-6 alkynyl; —C(═N—O—R 8 )—C 1-4 alkyl; R 7 ; —X—R 7 ; R 4 is halo; OH; optionally substituted C 1-6 alkyl, C 2-6 alkenyl or C 2-6 alkynyl; C 3-7 cycloalkyl; C 1-6 alkyloxy; CN; nitro; polyhaloC 1-6 alkyl; polyhaloC 1-6 alkyloxy; substituted carbonyl; formyl; amino; mono- or di(C 1-4 alkyl)amino or R 7 ; -A-B— is —CR 5 ═N—, —N═N—, —CH 2 —CH 2 —, —CS—NH—, —CO—NH—, —CH═CH—; pharmaceutical compositions comprising these; methods for the preparation of these compounds and compositions; the use of these compounds for the prevention or the treatment of HIV infection.
• US8153640B2
  申请人：——

  公开号：US8153640B2

  公开（公告）日：2012-04-10
• US9487518B2
  申请人：——

  公开号：US9487518B2

  公开（公告）日：2016-11-08
• US9802943B2
  申请人：——

  公开号：US9802943B2

  公开（公告）日：2017-10-31