ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one

C36H51BrN6O6 — CID 159442901

IUPACethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one
SMILESCCOC(=O)CBr.CCOC(=O)CN1C(=O)C(C)(C(C)C)N=C1c1ccc(CC)cn1.CCc1ccc(C2=NC(C)(C(C)C)C(=O)N2)nc1
InChIInChI=1S/C18H25N3O3.C14H19N3O.C4H7BrO2/c1-6-13-8-9-14(19-10-13)16-20-18(5,12(3)4)17(23)21(16)11-15(22)24-7-2;1-5-10-6-7-11(15-8-10)12-16-13(18)14(4,17-12)9(2)3;1-2-7-4(6)3-5/h8-10,12H,6-7,11H2,1-5H3;6-9H,5H2,1-4H3,(H,16,17,18);2-3H2,1H3
InChIKeyLSJXPPRZMHUOGR-UHFFFAOYSA-N
MW743.74 g/mol
LogP5.09
Rot. Bonds11

About ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one

ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one (PubChem CID 159442901) has the molecular formula C36H51BrN6O6 and a molecular weight of 743.74 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one.

Molecular Properties

Compound Nameethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one
PubChem CID159442901
Molecular FormulaC36H51BrN6O6
Molecular Weight743.74 g/mol
Exact Mass742.31
IUPAC Nameethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one
SMILESCCOC(=O)CBr.CCOC(=O)CN1C(=O)C(C)(C(C)C)N=C1c1ccc(CC)cn1.CCc1ccc(C2=NC(C)(C(C)C)C(=O)N2)nc1
InChIInChI=1S/C18H25N3O3.C14H19N3O.C4H7BrO2/c1-6-13-8-9-14(19-10-13)16-20-18(5,12(3)4)17(23)21(16)11-15(22)24-7-2;1-5-10-6-7-11(15-8-10)12-16-13(18)14(4,17-12)9(2)3;1-2-7-4(6)3-5/h8-10,12H,6-7,11H2,1-5H3;6-9H,5H2,1-4H3,(H,16,17,18);2-3H2,1H3
InChIKeyLSJXPPRZMHUOGR-UHFFFAOYSA-N
XLogP5.09
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The IUPAC name of ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one (CID 159442901) is ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one.
What is the SMILES notation for ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The canonical SMILES for ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one is CCOC(=O)CBr.CCOC(=O)CN1C(=O)C(C)(C(C)C)N=C1c1ccc(CC)cn1.CCc1ccc(C2=NC(C)(C(C)C)C(=O)N2)nc1.
What is the InChIKey of ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The InChIKey is LSJXPPRZMHUOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C14H19N3O.C4H7BrO2/c1-6-13-8-9-14(19-10-13)16-20-18(5,12(3)4)17(23)21(16)11-15(22)24-7-2;1-5-10-6-7-11(15-8-10)12-16-13(18)14(4,17-12)9(2)3;1-2-7-4(6)3-5/h8-10,12H,6-7,11H2,1-5H3;6-9H,5H2,1-4H3,(H,16,17,18);2-3H2,1H3.
What are the key properties of ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one has a molecular weight of 743.74 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromoacetate;ethyl 2-[2-(5-ethyl-2-pyridinyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]acetate;2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one is sourced from PubChem (CID 159442901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).