ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C20H23ClN4O5 — CID 23494221

IUPACethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23ClN4O5/c1-4-29-20(26)14-5-7-24(8-6-14)18-17(25(27)28)19(23-11-22-18)30-15-9-12(2)16(21)13(3)10-15/h9-11,14H,4-8H2,1-3H3
InChIKeyRIWCYBLUDIIFPL-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.23
Rot. Bonds6

About ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23494221) has the molecular formula C20H23ClN4O5 and a molecular weight of 434.88 g/mol. Its IUPAC name is ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23494221
Molecular FormulaC20H23ClN4O5
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC Nameethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23ClN4O5/c1-4-29-20(26)14-5-7-24(8-6-14)18-17(25(27)28)19(23-11-22-18)30-15-9-12(2)16(21)13(3)10-15/h9-11,14H,4-8H2,1-3H3
InChIKeyRIWCYBLUDIIFPL-UHFFFAOYSA-N
XLogP4.23
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.23
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-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216396
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
ethyl 1-[6-[4-(2,5-dioxoimidazolidin-4-yl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10322477
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
ethyl 1-[6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492412
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23494221) is ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is RIWCYBLUDIIFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5/c1-4-29-20(26)14-5-7-24(8-6-14)18-17(25(27)28)19(23-11-22-18)30-15-9-12(2)16(21)13(3)10-15/h9-11,14H,4-8H2,1-3H3.
What are the key properties of ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 434.88 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23494221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).