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

C21H26N4O7 — CID 25052969

IUPACethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(OCCOC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N4O7/c1-3-30-21(26)15-8-10-24(11-9-15)19-18(25(27)28)20(23-14-22-19)32-17-6-4-16(5-7-17)31-13-12-29-2/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyWJXYIQLAOGCMND-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.98
Rot. Bonds10

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

ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 25052969) has the molecular formula C21H26N4O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID25052969
Molecular FormulaC21H26N4O7
Molecular Weight446.46 g/mol
Exact Mass446.18
IUPAC Nameethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(OCCOC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N4O7/c1-3-30-21(26)15-8-10-24(11-9-15)19-18(25(27)28)20(23-14-22-19)32-17-6-4-16(5-7-17)31-13-12-29-2/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyWJXYIQLAOGCMND-UHFFFAOYSA-N
XLogP2.98
TPSA126.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 25052969) is ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc(OCCOC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is WJXYIQLAOGCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7/c1-3-30-21(26)15-8-10-24(11-9-15)19-18(25(27)28)20(23-14-22-19)32-17-6-4-16(5-7-17)31-13-12-29-2/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[4-(2-methoxyethoxy)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 25052969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).