General Information of the Compound
Compound ID
CP0236682
Compound Name
4-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
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Structure
Formula
C25H22N2O3
Molecular Weight
398.462
Canonical SMILES
CCOc1cc(ccc1OCC#C)-c1cc(nc(C)n1)-c1ccc(OCC#C)cc1
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InChI
InChI=1S/C25H22N2O3/c1-5-14-29-21-11-8-19(9-12-21)22-17-23(27-18(4)26-22)20-10-13-24(30-15-6-2)25(16-20)28-7-3/h1-2,8-13,16-17H,7,14-15H2,3-4H3
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InChIKey
NTZHDBRFVHJIHC-UHFFFAOYSA-N
Physicochemical Property
logP
4.54172
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
53.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 155524602
ChEMBL ID
CHEMBL4455144
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 10970 nM
   TI
   LI
   LO
   TS