ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate

C24H24N4O9S — CID 69376878

IUPACethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N4O9S/c1-2-35-24(30)37-18-11-13-27(14-12-18)22-21(28(31)32)23(26-15-25-22)36-17-5-9-20(10-6-17)38(33,34)19-7-3-16(29)4-8-19/h3-10,15,18,29H,2,11-14H2,1H3
InChIKeyUFXAGFCKKMKHAT-UHFFFAOYSA-N
MW544.54 g/mol
LogP3.86
Rot. Bonds8

About ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate

ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate (PubChem CID 69376878) has the molecular formula C24H24N4O9S and a molecular weight of 544.54 g/mol. Its IUPAC name is ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
PubChem CID69376878
Molecular FormulaC24H24N4O9S
Molecular Weight544.54 g/mol
Exact Mass544.13
IUPAC Nameethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N4O9S/c1-2-35-24(30)37-18-11-13-27(14-12-18)22-21(28(31)32)23(26-15-25-22)36-17-5-9-20(10-6-17)38(33,34)19-7-3-16(29)4-8-19/h3-10,15,18,29H,2,11-14H2,1H3
InChIKeyUFXAGFCKKMKHAT-UHFFFAOYSA-N
XLogP3.86
TPSA171.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69376665
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
ethyl 1-[6-[4-(2,5-dioxoimidazolidin-4-yl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10322477
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377157
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216396
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310

Frequently Asked Questions

What is the IUPAC name of ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
The IUPAC name of ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate (CID 69376878) is ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate.
What is the SMILES notation for ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
The canonical SMILES for ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate is CCOC(=O)OC1CCN(c2ncnc(Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
The InChIKey is UFXAGFCKKMKHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O9S/c1-2-35-24(30)37-18-11-13-27(14-12-18)22-21(28(31)32)23(26-15-25-22)36-17-5-9-20(10-6-17)38(33,34)19-7-3-16(29)4-8-19/h3-10,15,18,29H,2,11-14H2,1H3.
What are the key properties of ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate has a molecular weight of 544.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate is sourced from PubChem (CID 69376878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).