ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C20H22N4O7 — CID 23483297

IUPACethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)OC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N4O7/c1-3-30-20(26)14-8-10-23(11-9-14)17-16(24(27)28)18(22-12-21-17)31-15-6-4-13(5-7-15)19(25)29-2/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyCFBDFVWUBHUUDG-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.74
Rot. Bonds7

About ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23483297) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23483297
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Nameethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)OC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N4O7/c1-3-30-20(26)14-8-10-23(11-9-14)17-16(24(27)28)18(22-12-21-17)31-15-6-4-13(5-7-15)19(25)29-2/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyCFBDFVWUBHUUDG-UHFFFAOYSA-N
XLogP2.74
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
ethyl 1-[6-[4-(2,5-dioxoimidazolidin-4-yl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10322477
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216396
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483279
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23483297) is ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)OC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is CFBDFVWUBHUUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7/c1-3-30-20(26)14-8-10-23(11-9-14)17-16(24(27)28)18(22-12-21-17)31-15-6-4-13(5-7-15)19(25)29-2/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23483297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).