ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate

C21H22BrN5O3 — CID 19142301

IUPACethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)c4cccnc34)c2N)C1
InChIInChI=1S/C21H22BrN5O3/c1-2-29-21(28)13-5-4-10-27(11-13)19-17(23)20(26-12-25-19)30-16-8-7-15(22)14-6-3-9-24-18(14)16/h3,6-9,12-13H,2,4-5,10-11,23H2,1H3
InChIKeyOAADOPGNCBJIMP-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.94
Rot. Bonds5

About ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19142301) has the molecular formula C21H22BrN5O3 and a molecular weight of 472.34 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19142301
Molecular FormulaC21H22BrN5O3
Molecular Weight472.34 g/mol
Exact Mass471.09
IUPAC Nameethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)c4cccnc34)c2N)C1
InChIInChI=1S/C21H22BrN5O3/c1-2-29-21(28)13-5-4-10-27(11-13)19-17(23)20(26-12-25-19)30-16-8-7-15(22)14-6-3-9-24-18(14)16/h3,6-9,12-13H,2,4-5,10-11,23H2,1H3
InChIKeyOAADOPGNCBJIMP-UHFFFAOYSA-N
XLogP3.94
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494372
ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142349
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
4-(4-benzylpiperidin-1-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidin-5-amine
CID 19139513
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[5-amino-6-(ethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19135200
ethyl 1-[5-amino-6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22543201
ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22544075
ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142266

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate (CID 19142301) is ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)c4cccnc34)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is OAADOPGNCBJIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3/c1-2-29-21(28)13-5-4-10-27(11-13)19-17(23)20(26-12-25-19)30-16-8-7-15(22)14-6-3-9-24-18(14)16/h3,6-9,12-13H,2,4-5,10-11,23H2,1H3.
What are the key properties of ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19142301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).