ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C18H19BrN4O5 — CID 10049468

IUPACethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19BrN4O5/c1-2-27-18(24)12-7-9-22(10-8-12)16-15(23(25)26)17(21-11-20-16)28-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3
InChIKeyKXEOMAICDAIJHB-UHFFFAOYSA-N
MW451.28 g/mol
LogP3.72
Rot. Bonds6

About ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 10049468) has the molecular formula C18H19BrN4O5 and a molecular weight of 451.28 g/mol. Its IUPAC name is ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID10049468
Molecular FormulaC18H19BrN4O5
Molecular Weight451.28 g/mol
Exact Mass450.05
IUPAC Nameethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19BrN4O5/c1-2-27-18(24)12-7-9-22(10-8-12)16-15(23(25)26)17(21-11-20-16)28-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3
InChIKeyKXEOMAICDAIJHB-UHFFFAOYSA-N
XLogP3.72
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 10049468) is ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Oc3ccc(Br)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is KXEOMAICDAIJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O5/c1-2-27-18(24)12-7-9-22(10-8-12)16-15(23(25)26)17(21-11-20-16)28-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 451.28 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 10049468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).