ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

C20H25N5O5 — CID 23494409

IUPACethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3OCC)c2[N+](=O)[O-])C1
InChIInChI=1S/C20H25N5O5/c1-3-29-16-10-6-5-9-15(16)23-18-17(25(27)28)19(22-13-21-18)24-11-7-8-14(12-24)20(26)30-4-2/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,21,22,23)
InChIKeyHIOBETMLOWZSTR-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.31
Rot. Bonds8

About ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23494409) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID23494409
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Nameethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3OCC)c2[N+](=O)[O-])C1
InChIInChI=1S/C20H25N5O5/c1-3-29-16-10-6-5-9-15(16)23-18-17(25(27)28)19(22-13-21-18)24-11-7-8-14(12-24)20(26)30-4-2/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,21,22,23)
InChIKeyHIOBETMLOWZSTR-UHFFFAOYSA-N
XLogP3.31
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299
ethyl 1-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494405
N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492382
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23479646
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349
ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23494409) is ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Nc3ccccc3OCC)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is HIOBETMLOWZSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-3-29-16-10-6-5-9-15(16)23-18-17(25(27)28)19(22-13-21-18)24-11-7-8-14(12-24)20(26)30-4-2/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23494409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).