General Information of the Compound
Compound ID
CP0387849
Compound Name
ethyl 3-acetyl-4-(furan-2-yl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
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Structure
Formula
C14H16N2O5
Molecular Weight
292.291
Canonical SMILES
CCOC(=O)C1=C(C)NC(=O)N(C1c1ccco1)C(C)=O
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InChI
InChI=1S/C14H16N2O5/c1-4-20-13(18)11-8(2)15-14(19)16(9(3)17)12(11)10-6-5-7-21-10/h5-7,12H,4H2,1-3H3,(H,15,19)
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InChIKey
WNBIJHNXJZGCPI-UHFFFAOYSA-N
Physicochemical Property
logP
1.7295
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
88.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 76309932
ChEMBL ID
CHEMBL3091696
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3111 nM
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