ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate

C19H21N7O7 — CID 23494349

IUPACethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H21N7O7/c1-2-33-19(28)13-6-4-8-24(10-13)17-15(26(31)32)16(20-11-21-17)22-23-18(27)12-5-3-7-14(9-12)25(29)30/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,23,27)(H,20,21,22)
InChIKeyFWTOMOPIHYOLFH-UHFFFAOYSA-N
MW459.42 g/mol
LogP1.83
Rot. Bonds8

About ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23494349) has the molecular formula C19H21N7O7 and a molecular weight of 459.42 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID23494349
Molecular FormulaC19H21N7O7
Molecular Weight459.42 g/mol
Exact Mass459.15
IUPAC Nameethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H21N7O7/c1-2-33-19(28)13-6-4-8-24(10-13)17-15(26(31)32)16(20-11-21-17)22-23-18(27)12-5-3-7-14(9-12)25(29)30/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,23,27)(H,20,21,22)
InChIKeyFWTOMOPIHYOLFH-UHFFFAOYSA-N
XLogP1.83
TPSA182.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23490349
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
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
ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899
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-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494330
N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23491965

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate (CID 23494349) is ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is FWTOMOPIHYOLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O7/c1-2-33-19(28)13-6-4-8-24(10-13)17-15(26(31)32)16(20-11-21-17)22-23-18(27)12-5-3-7-14(9-12)25(29)30/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,23,27)(H,20,21,22).
What are the key properties of ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23494349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).