General Information of the Compound
Compound ID
CP0379454
Compound Name
N-[2,6-bis(2,4-dimethoxyphenyl)pyrimidin-4-yl]propanamide
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Structure
Formula
C23H25N3O5
Molecular Weight
423.469
Canonical SMILES
CCC(=O)Nc1cc(nc(n1)-c1ccc(OC)cc1OC)-c1ccc(OC)cc1OC
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InChI
InChI=1S/C23H25N3O5/c1-6-22(27)25-21-13-18(16-9-7-14(28-2)11-19(16)30-4)24-23(26-21)17-10-8-15(29-3)12-20(17)31-5/h7-13H,6H2,1-5H3,(H,24,25,26,27)
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InChIKey
AWFKQDMLXJOWBK-UHFFFAOYSA-N
Physicochemical Property
logP
4.1935
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
91.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 50940975
SID: 115946749
ChEMBL ID
CHEMBL1650377
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 11.3 nM
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