General Information of the Compound
Compound ID
CP0373172
Compound Name
5-Substituted-6-chlorouracil, 5c
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Synonyms
18493-80-6
5-Substituted-6-chlorouracil, 5c
5-butyl-6-chloropyrimidine-2,4(1H,3H)-dione
BDBM20056
CHEMBL237996
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Structure
Formula
C8H11ClN2O2
Molecular Weight
202.641
Canonical SMILES
CCCCc1c(Cl)[nH]c(=O)[nH]c1=O
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InChI
InChI=1S/C8H11ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h2-4H2,1H3,(H2,10,11,12,13)
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InChIKey
CYNWJDGCUODOPW-UHFFFAOYSA-N
Physicochemical Property
logP
1.0592
Rotatable Bonds
3
Heavy Atom Count
13
Polar Areas
65.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 14956545
ChEMBL ID
CHEMBL237996
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: PT01816, Thymidine phosphorylase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000191 V79 Cricetulus griseus (Chinese hamster)  1
1
Ki = 1030 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 5-butyl-6-chloropyrimidine-2,4(1H,3H)-dione )
Drug Name 5-butyl-6-chloropyrimidine-2,4(1H,3H)-dione
Target(s)
Thymidine phosphorylase (TYMP)
Inhibitor