General Information of the Compound
Compound ID
CP0380322
Compound Name
3-(2-Benzylamino-propyl)-1-(2,6-difluoro-benzyl)-5-(3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
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Structure
Formula
C29H29F2N3O3
Molecular Weight
505.565
Canonical SMILES
COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(CC(C)NCc2ccccc2)c1=O
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InChI
InChI=1S/C29H29F2N3O3/c1-19(32-16-21-9-5-4-6-10-21)17-34-28(35)27(22-11-7-12-23(15-22)37-3)20(2)33(29(34)36)18-24-25(30)13-8-14-26(24)31/h4-15,19,32H,16-18H2,1-3H3
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InChIKey
IMSNMXOGTCRJBF-UHFFFAOYSA-N
Physicochemical Property
logP
4.49882
Rotatable Bonds
9
Heavy Atom Count
37
Polar Areas
65.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 44340798
ChEMBL ID
CHEMBL320920
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: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 280 nM
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   LI
   LO
   TS