3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride

C53H72Br4ClIN6O13 — CID 159345670

IUPAC3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride
SMILESCCOC(=O)C(C)(C)C(=O)c1cnc(CC)c(Br)c1.CCOC(=O)CC(=O)c1cnc(CC)c(Br)c1.CCOC(=O)c1cnc(CC)c(Br)c1.CCOC(C)=O.CCc1ncc(C2=NOC(=O)C2(C)C)cc1Br.CI.Cl.NO
InChIInChI=1S/C14H18BrNO3.C12H13BrN2O2.C12H14BrNO3.C10H12BrNO2.C4H8O2.CH3I.ClH.H3NO/c1-5-11-10(15)7-9(8-16-11)12(17)14(3,4)13(18)19-6-2;1-4-9-8(13)5-7(6-14-9)10-12(2,3)11(16)17-15-10;1-3-10-9(13)5-8(7-14-10)11(15)6-12(16)17-4-2;1-3-9-8(11)5-7(6-12-9)10(13)14-4-2;1-3-6-4(2)5;1-2;;1-2/h7-8H,5-6H2,1-4H3;5-6H,4H2,1-3H3;5,7H,3-4,6H2,1-2H3;5-6H,3-4H2,1-2H3;3H2,1-2H3;1H3;1H;2H,1H2
InChIKeyUKGRSZWDNDKWRT-UHFFFAOYSA-N
MW1483.16 g/mol
LogP12.37
Rot. Bonds16

About 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride

3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride (PubChem CID 159345670) has the molecular formula C53H72Br4ClIN6O13 and a molecular weight of 1483.16 g/mol. Its IUPAC name is 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride.

Molecular Properties

Compound Name3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride
PubChem CID159345670
Molecular FormulaC53H72Br4ClIN6O13
Molecular Weight1483.16 g/mol
Exact Mass1478.06
IUPAC Name3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride
SMILESCCOC(=O)C(C)(C)C(=O)c1cnc(CC)c(Br)c1.CCOC(=O)CC(=O)c1cnc(CC)c(Br)c1.CCOC(=O)c1cnc(CC)c(Br)c1.CCOC(C)=O.CCc1ncc(C2=NOC(=O)C2(C)C)cc1Br.CI.Cl.NO
InChIInChI=1S/C14H18BrNO3.C12H13BrN2O2.C12H14BrNO3.C10H12BrNO2.C4H8O2.CH3I.ClH.H3NO/c1-5-11-10(15)7-9(8-16-11)12(17)14(3,4)13(18)19-6-2;1-4-9-8(13)5-7(6-14-9)10-12(2,3)11(16)17-15-10;1-3-10-9(13)5-8(7-14-10)11(15)6-12(16)17-4-2;1-3-9-8(11)5-7(6-12-9)10(13)14-4-2;1-3-6-4(2)5;1-2;;1-2/h7-8H,5-6H2,1-4H3;5-6H,4H2,1-3H3;5,7H,3-4,6H2,1-2H3;5-6H,3-4H2,1-2H3;3H2,1-2H3;1H3;1H;2H,1H2
InChIKeyUKGRSZWDNDKWRT-UHFFFAOYSA-N
XLogP12.37
TPSA275.81 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.16
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
ethyl 5-ethenyl-6-ethylpyridine-3-carboxylate
CID 169260890
ethyl 5-acetyloxy-6-iodopyridine-3-carboxylate
CID 154776202
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 3-bromo-4-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43781190
ethyl 5-bromo-6-propan-2-yloxypyridine-3-carboxylate
CID 133062104
ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 131749966
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 3-bromofuro[2,3-b]pyridine-5-carboxylate
CID 68663627
sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride
CID 67170540

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride?
The IUPAC name of 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride (CID 159345670) is 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride.
What is the SMILES notation for 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride?
The canonical SMILES for 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride is CCOC(=O)C(C)(C)C(=O)c1cnc(CC)c(Br)c1.CCOC(=O)CC(=O)c1cnc(CC)c(Br)c1.CCOC(=O)c1cnc(CC)c(Br)c1.CCOC(C)=O.CCc1ncc(C2=NOC(=O)C2(C)C)cc1Br.CI.Cl.NO.
What is the InChIKey of 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride?
The InChIKey is UKGRSZWDNDKWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3.C12H13BrN2O2.C12H14BrNO3.C10H12BrNO2.C4H8O2.CH3I.ClH.H3NO/c1-5-11-10(15)7-9(8-16-11)12(17)14(3,4)13(18)19-6-2;1-4-9-8(13)5-7(6-14-9)10-12(2,3)11(16)17-15-10;1-3-10-9(13)5-8(7-14-10)11(15)6-12(16)17-4-2;1-3-9-8(11)5-7(6-12-9)10(13)14-4-2;1-3-6-4(2)5;1-2;;1-2/h7-8H,5-6H2,1-4H3;5-6H,4H2,1-3H3;5,7H,3-4,6H2,1-2H3;5-6H,3-4H2,1-2H3;3H2,1-2H3;1H3;1H;2H,1H2.
What are the key properties of 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride?
3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride has a molecular weight of 1483.16 g/mol, XLogP of 12.37, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-ethyl-3-pyridinyl)-4,4-dimethyl-1,2-oxazol-5-one;ethyl acetate;ethyl 5-bromo-6-ethylpyridine-3-carboxylate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(5-bromo-6-ethyl-3-pyridinyl)-3-oxopropanoate;hydroxylamine;iodomethane;hydrochloride is sourced from PubChem (CID 159345670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).