ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C22H24N4O8 — CID 3710394

IUPACethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC(=O)OC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24N4O8/c1-3-33-22(29)15-8-10-25(11-9-15)20-19(26(30)31)21(24-13-23-20)34-16-6-4-14(5-7-16)17(27)12-18(28)32-2/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyWVXNTMHIBPWSRW-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.70
Rot. Bonds9

About ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 3710394) has the molecular formula C22H24N4O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID3710394
Molecular FormulaC22H24N4O8
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Nameethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC(=O)OC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24N4O8/c1-3-33-22(29)15-8-10-25(11-9-15)20-19(26(30)31)21(24-13-23-20)34-16-6-4-14(5-7-16)17(27)12-18(28)32-2/h4-7,13,15H,3,8-12H2,1-2H3
InChIKeyWVXNTMHIBPWSRW-UHFFFAOYSA-N
XLogP2.70
TPSA151.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-{2-[(6-Amino-5-nitropyrimidin-4-yl)oxy]phenyl}ethanone
CID 2959578
Ethyl 1-(6-(4-(2-methoxyethoxy)phenoxy)-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 25052969
1-[4-(6-Amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
1-{5-Nitro-6-[4-(3-oxo-butyl)-phenoxy]-pyrimidin-4-yl}-piperidine-4-carboxylic acid ethyl ester
CID 10094886
Ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 10002675
Ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10252108
(4-Fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone
CID 58216340
1-[4-(6-Amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone
CID 2960187
Methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate
CID 5094735
1-(4-{[5-Amino-2-methyl-6-(piperidin-1-YL)pyrimidin-4-YL]oxy}phenyl)ethan-1-one
CID 83275947
Ethyl 1-[5-nitro-6-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9980653
[4-[6-(4,4-Difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone
CID 10026242

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 3710394) is ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC(=O)OC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is WVXNTMHIBPWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O8/c1-3-33-22(29)15-8-10-25(11-9-15)20-19(26(30)31)21(24-13-23-20)34-16-6-4-14(5-7-16)17(27)12-18(28)32-2/h4-7,13,15H,3,8-12H2,1-2H3.
What are the key properties of ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 472.45 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[4-(3-methoxy-3-oxopropanoyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3710394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).