ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate

C18H21BrN4O3 — CID 19142349

IUPACethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)cc3)c2N)C1
InChIInChI=1S/C18H21BrN4O3/c1-2-25-18(24)12-4-3-9-23(10-12)16-15(20)17(22-11-21-16)26-14-7-5-13(19)6-8-14/h5-8,11-12H,2-4,9-10,20H2,1H3
InChIKeyWEOYQECSHAJNPQ-UHFFFAOYSA-N
MW421.30 g/mol
LogP3.39
Rot. Bonds5

About ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19142349) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19142349
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Nameethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)cc3)c2N)C1
InChIInChI=1S/C18H21BrN4O3/c1-2-25-18(24)12-4-3-9-23(10-12)16-15(20)17(22-11-21-16)26-14-7-5-13(19)6-8-14/h5-8,11-12H,2-4,9-10,20H2,1H3
InChIKeyWEOYQECSHAJNPQ-UHFFFAOYSA-N
XLogP3.39
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]piperidine-3-carboxylate
CID 19142301
4-(4-bromophenoxy)-6-piperidin-1-ylpyrimidin-5-amine
CID 19137603
ethyl 1-[5-amino-6-(ethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19135200
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
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-[butyl(methyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19139757
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
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate (CID 19142349) is ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)cc3)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is WEOYQECSHAJNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-2-25-18(24)12-4-3-9-23(10-12)16-15(20)17(22-11-21-16)26-14-7-5-13(19)6-8-14/h5-8,11-12H,2-4,9-10,20H2,1H3.
What are the key properties of ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 421.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19142349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).