2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine

C24H29BrCl2N4O4 — CID 164998564

IUPAC2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine
SMILESC=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.O=C(CBr)c1cc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C13H17ClN2O2.C11H12BrClN2O2/c1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;12-7-10(16)9-5-8(13)6-11(14-9)15-1-3-17-4-2-15/h8-9H,2-7H2,1H3;5-6H,1-4,7H2
InChIKeyHWZSNZVTIAYCRH-UHFFFAOYSA-N
MW588.33 g/mol
LogP4.73
Rot. Bonds7

About 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine

2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine (PubChem CID 164998564) has the molecular formula C24H29BrCl2N4O4 and a molecular weight of 588.33 g/mol. Its IUPAC name is 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine
PubChem CID164998564
Molecular FormulaC24H29BrCl2N4O4
Molecular Weight588.33 g/mol
Exact Mass586.07
IUPAC Name2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine
SMILESC=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.O=C(CBr)c1cc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C13H17ClN2O2.C11H12BrClN2O2/c1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;12-7-10(16)9-5-8(13)6-11(14-9)15-1-3-17-4-2-15/h8-9H,2-7H2,1H3;5-6H,1-4,7H2
InChIKeyHWZSNZVTIAYCRH-UHFFFAOYSA-N
XLogP4.73
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.33
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine?
The IUPAC name of 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine (CID 164998564) is 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine.
What is the SMILES notation for 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine?
The canonical SMILES for 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine is C=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.O=C(CBr)c1cc(Cl)cc(N2CCOCC2)n1.
What is the InChIKey of 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine?
The InChIKey is HWZSNZVTIAYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C11H12BrClN2O2/c1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;12-7-10(16)9-5-8(13)6-11(14-9)15-1-3-17-4-2-15/h8-9H,2-7H2,1H3;5-6H,1-4,7H2.
What are the key properties of 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine?
2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine has a molecular weight of 588.33 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine is sourced from PubChem (CID 164998564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).