ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C21H26N4O6 — CID 10252108

IUPACethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCOC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N4O6/c1-3-30-21(26)16-8-11-24(12-9-16)19-18(25(27)28)20(23-14-22-19)31-17-6-4-15(5-7-17)10-13-29-2/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyGJUSDIURHMNIAE-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.15
Rot. Bonds9

About ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 10252108) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID10252108
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Nameethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCOC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N4O6/c1-3-30-21(26)16-8-11-24(12-9-16)19-18(25(27)28)20(23-14-22-19)31-17-6-4-15(5-7-17)10-13-29-2/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyGJUSDIURHMNIAE-UHFFFAOYSA-N
XLogP3.15
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 10252108) is ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCOC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is GJUSDIURHMNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-3-30-21(26)16-8-11-24(12-9-16)19-18(25(27)28)20(23-14-22-19)31-17-6-4-15(5-7-17)10-13-29-2/h4-7,14,16H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 10252108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).