ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate

C24H22N4O4S — CID 58216503

IUPACethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3cccc4c3sc3ccccc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H22N4O4S/c1-2-32-24(29)15-10-12-27(13-11-15)23-21(28(30)31)20(25-14-26-23)18-8-5-7-17-16-6-3-4-9-19(16)33-22(17)18/h3-9,14-15H,2,10-13H2,1H3
InChIKeyRUCFZBLYWCLDSS-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.20
Rot. Bonds5

About ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate

ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 58216503) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID58216503
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Nameethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-c3cccc4c3sc3ccccc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H22N4O4S/c1-2-32-24(29)15-10-12-27(13-11-15)23-21(28(30)31)20(25-14-26-23)18-8-5-7-17-16-6-3-4-9-19(16)33-22(17)18/h3-9,14-15H,2,10-13H2,1H3
InChIKeyRUCFZBLYWCLDSS-UHFFFAOYSA-N
XLogP5.20
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 67117437
ethyl 1-[6-(4-acetylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate;ethyl 1-[6-(4-ethylsulfonylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 159731862
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 91336843
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate (CID 58216503) is ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(-c3cccc4c3sc3ccccc34)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is RUCFZBLYWCLDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-2-32-24(29)15-10-12-27(13-11-15)23-21(28(30)31)20(25-14-26-23)18-8-5-7-17-16-6-3-4-9-19(16)33-22(17)18/h3-9,14-15H,2,10-13H2,1H3.
What are the key properties of ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-dibenzothiophen-4-yl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 58216503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).