General Information of the Compound
Compound ID
CP0151573
Compound Name
2,4-diisobutylamino-6-isopentylpyrimidine
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Synonyms
2,4-diisobutylamino-6-isopentylpyrimidine
BDBM50138886
CHEMBL347927
ZINC13559143
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Structure
Formula
C17H32N4
Molecular Weight
292.471
Canonical SMILES
CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
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InChI
InChI=1S/C17H32N4/c1-12(2)7-8-15-9-16(18-10-13(3)4)21-17(20-15)19-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H2,18,19,20,21)
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InChIKey
FELVKNQXOFEZOY-UHFFFAOYSA-N
Physicochemical Property
logP
4.201
Rotatable Bonds
9
Heavy Atom Count
21
Polar Areas
49.84
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 9994500
SID: 14973649
ChEMBL ID
CHEMBL347927
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000209 HEC-1 Homo sapiens (Human)  1
1
IC50 = 3100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2800 nM
2 Ki = 29000 nM
Clinical Information about the Compound
Drug 1 ( 2,4-diisobutylamino-6-isopentylpyrimidine )
Drug Name 2,4-diisobutylamino-6-isopentylpyrimidine
Target(s)
Estrogen receptor (ESR)
Inhibitor