ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate

C21H24N4O6 — CID 10002675

IUPACethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O6/c1-3-17(26)14-5-7-16(8-6-14)31-20-18(25(28)29)19(22-13-23-20)24-11-9-15(10-12-24)21(27)30-4-2/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeyQTRCOWZRXOCIHP-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.55
Rot. Bonds8

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

ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 10002675) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID10002675
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Nameethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O6/c1-3-17(26)14-5-7-16(8-6-14)31-20-18(25(28)29)19(22-13-23-20)24-11-9-15(10-12-24)21(27)30-4-2/h5-8,13,15H,3-4,9-12H2,1-2H3
InChIKeyQTRCOWZRXOCIHP-UHFFFAOYSA-N
XLogP3.55
TPSA124.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.55
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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Related Compounds

1-{2-[(6-Amino-5-nitropyrimidin-4-yl)oxy]phenyl}ethanone
CID 2959578
1-{6-[4-(2-Methoxycarbonyl-acetyl)-phenoxy]-5-nitro-pyrimidin-4-yl}-piperidine-4-carboxylic acid ethyl ester
CID 3710394
Ethyl 1-(6-(4-bromophenoxy)-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 10049468
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-[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-nitro-4-pyrimidinyl)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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate (CID 10002675) is ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is QTRCOWZRXOCIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-3-17(26)14-5-7-16(8-6-14)31-20-18(25(28)29)19(22-13-23-20)24-11-9-15(10-12-24)21(27)30-4-2/h5-8,13,15H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 3.55, 8 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-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 10002675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).