General Information of the Compound
Compound ID
CP0399211
Compound Name
4-N-(2,2-dimethylpropyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
    Show/Hide
Structure
Formula
C13H24N6
Molecular Weight
264.377
Canonical SMILES
CNC1CN(C1)c1cc(NCC(C)(C)C)nc(N)n1
    Show/Hide
InChI
InChI=1S/C13H24N6/c1-13(2,3)8-16-10-5-11(18-12(14)17-10)19-6-9(7-19)15-4/h5,9,15H,6-8H2,1-4H3,(H3,14,16,17,18)
    Show/Hide
InChIKey
DYHGRCCPOJIRHJ-UHFFFAOYSA-N
Physicochemical Property
logP
0.9248
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
79.1
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
19

"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: 16202258
SID: 24841896
ChEMBL ID
CHEMBL1915536
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: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 0.034 nM
   TI
   LI
   LO
   TS
2
Ki = 1.7 nM
   TI
   LI
   LO
   TS