ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate

C22H26N4O6 — CID 10094886

IUPACethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N4O6/c1-3-31-22(28)17-10-12-25(13-11-17)20-19(26(29)30)21(24-14-23-20)32-18-8-6-16(7-9-18)5-4-15(2)27/h6-9,14,17H,3-5,10-13H2,1-2H3
InChIKeyTWNLUCSCGWJPQM-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.48
Rot. Bonds9

About ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 10094886) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID10094886
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Nameethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N4O6/c1-3-31-22(28)17-10-12-25(13-11-17)20-19(26(29)30)21(24-14-23-20)32-18-8-6-16(7-9-18)5-4-15(2)27/h6-9,14,17H,3-5,10-13H2,1-2H3
InChIKeyTWNLUCSCGWJPQM-UHFFFAOYSA-N
XLogP3.48
TPSA124.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.48
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-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate (CID 10094886) is ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is TWNLUCSCGWJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-3-31-22(28)17-10-12-25(13-11-17)20-19(26(29)30)21(24-14-23-20)32-18-8-6-16(7-9-18)5-4-15(2)27/h6-9,14,17H,3-5,10-13H2,1-2H3.
What are the key properties of ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-[4-(3-oxobutyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 10094886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).