General Information of the Compound
Compound ID
CP0395860
Compound Name
N-[2,6-bis(2-methoxyphenyl)pyrimidin-4-yl]propanamide
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Structure
Formula
C21H21N3O3
Molecular Weight
363.417
Canonical SMILES
CCC(=O)Nc1cc(nc(n1)-c1ccccc1OC)-c1ccccc1OC
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InChI
InChI=1S/C21H21N3O3/c1-4-20(25)23-19-13-16(14-9-5-7-11-17(14)26-2)22-21(24-19)15-10-6-8-12-18(15)27-3/h5-13H,4H2,1-3H3,(H,22,23,24,25)
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InChIKey
UUJPISPMPGKRCX-UHFFFAOYSA-N
Physicochemical Property
logP
4.1763
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
73.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 50940973
SID: 115946747
ChEMBL ID
CHEMBL1650374
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 113 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 23.2 nM
   TI
   LI
   LO
   TS