General Information of the Compound
Compound ID
CP0386049
Compound Name
(3,4-dimethoxyphenyl)methyl 4-(furan-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
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Structure
Formula
C21H24N2O6
Molecular Weight
400.431
Canonical SMILES
COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc1OC
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InChI
InChI=1S/C21H24N2O6/c1-13-18(19(16-7-6-10-28-16)23(3)21(25)22(13)2)20(24)29-12-14-8-9-15(26-4)17(11-14)27-5/h6-11,19H,12H2,1-5H3
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InChIKey
QMQGTWADIOTYLO-UHFFFAOYSA-N
Physicochemical Property
logP
3.3525
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
81.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 71653195
ChEMBL ID
CHEMBL2333501
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: PT06392, Sodium/iodide cotransporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000459 FRTL-5 Rattus norvegicus (Rat)  2
1
IC50 = 6.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 65 nM
   TI
   LI
   LO
   TS