General Information of the Compound
Compound ID
CP0503546
Compound Name
2-methoxy-6-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
    Show/Hide
Structure
Formula
C20H21N3O3
Molecular Weight
351.406
Canonical SMILES
COc1ccc(CNc2cc(nc(OC)n2)-c2cccc(OC)c2)cc1
    Show/Hide
InChI
InChI=1S/C20H21N3O3/c1-24-16-9-7-14(8-10-16)13-21-19-12-18(22-20(23-19)26-3)15-5-4-6-17(11-15)25-2/h4-12H,13H2,1-3H3,(H,21,22,23)
    Show/Hide
InChIKey
HARSJXFCKXJFOF-UHFFFAOYSA-N
Physicochemical Property
logP
3.7815
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
65.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 53326808
ChEMBL ID
CHEMBL1644221
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: PT01054, Prostaglandin D2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000103 LS174T Homo sapiens (Human)  1
1
IC50 = 1071.52 nM
   TI
   LI
   LO
   TS