ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate

C20H27N5O2 — CID 22544075

IUPACethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3CC)c2N)C1
InChIInChI=1S/C20H27N5O2/c1-3-14-8-5-6-10-16(14)24-18-17(21)19(23-13-22-18)25-11-7-9-15(12-25)20(26)27-4-2/h5-6,8,10,13,15H,3-4,7,9,11-12,21H2,1-2H3,(H,22,23,24)
InChIKeyYVGIHTRZOSPDTA-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.14
Rot. Bonds6

About ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 22544075) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID22544075
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nameethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3CC)c2N)C1
InChIInChI=1S/C20H27N5O2/c1-3-14-8-5-6-10-16(14)24-18-17(21)19(23-13-22-18)25-11-7-9-15(12-25)20(26)27-4-2/h5-6,8,10,13,15H,3-4,7,9,11-12,21H2,1-2H3,(H,22,23,24)
InChIKeyYVGIHTRZOSPDTA-UHFFFAOYSA-N
XLogP3.14
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
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
6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544049
ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142266
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate (CID 22544075) is ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3CC)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is YVGIHTRZOSPDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-14-8-5-6-10-16(14)24-18-17(21)19(23-13-22-18)25-11-7-9-15(12-25)20(26)27-4-2/h5-6,8,10,13,15H,3-4,7,9,11-12,21H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 22544075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).