General Information of the Compound
Compound ID
CP0459480
Compound Name
2-(2,4-dimethoxyphenyl)-4-methoxy-6-methyl-N,N-dipropylpyrimidin-5-amine
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Structure
Formula
C20H29N3O3
Molecular Weight
359.47
Canonical SMILES
CCCN(CCC)c1c(C)nc(nc1OC)-c1ccc(OC)cc1OC
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InChI
InChI=1S/C20H29N3O3/c1-7-11-23(12-8-2)18-14(3)21-19(22-20(18)26-6)16-10-9-15(24-4)13-17(16)25-5/h9-10,13H,7-8,11-12H2,1-6H3
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InChIKey
LOEKKMQWNLGYCV-UHFFFAOYSA-N
Physicochemical Property
logP
4.10422
Rotatable Bonds
9
Heavy Atom Count
26
Polar Areas
56.71
Hydrogen Bond Donor Count
0
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).

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PubChem ID
CID: 9928790
SID: 14901336
ChEMBL ID
CHEMBL526828
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  1
1
Ki = 507 nM
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   LI
   LO
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