General Information of the Compound
Compound ID
CP0113926
Compound Name
5-(phenylethynyl)pyrimidine
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Synonyms
5-(2-phenylethynyl)pyrimidine
5-(phenylethynyl)pyrimidine
5-phenylethynylpyrimidine
71418-88-7
AC1N4263
AJ-17844
AKOS001674343
AX8280340
BDBM50243108
CHEMBL486244
DTXSID50399052
FCH1171193
MCULE-6083144775
SCHEMBL4860070
SR-01000501737
SR-01000501737-1
ZINC198515
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Structure
Formula
C12H8N2
Molecular Weight
180.21
Canonical SMILES
c1ccc(cc1)C#Cc1cncnc1
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InChI
InChI=1S/C12H8N2/c1-2-4-11(5-3-1)6-7-12-8-13-10-14-9-12/h1-5,8-10H
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InChIKey
HSQDWKSXSIUOJC-UHFFFAOYSA-N
Physicochemical Property
logP
1.8764
Rotatable Bonds
0
Heavy Atom Count
14
Polar Areas
25.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 4074142
SID: 16791194
ChEMBL ID
CHEMBL486244
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01247, Metabotropic glutamate receptor 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 480 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 486 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 125.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 486 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 5-(phenylethynyl)pyrimidine )
Drug Name 5-(phenylethynyl)pyrimidine
Target(s)
Metabotropic glutamate receptor 5 (mGluR5)
 Target Info 
Inhibitor