2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one

C14H17N3O4 — CID 88772133

IUPAC2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one
SMILESCOC1(c2cccnc2C2=NC(C)(C(C)C)C(=O)N2)OO1
InChIInChI=1S/C14H17N3O4/c1-8(2)13(3)12(18)16-11(17-13)10-9(6-5-7-15-10)14(19-4)20-21-14/h5-8H,1-4H3,(H,16,17,18)
InChIKeyCYMHYQVGBPYHTN-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.09
Rot. Bonds4

About 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one

2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one (PubChem CID 88772133) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one.

Molecular Properties

Compound Name2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one
PubChem CID88772133
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one
SMILESCOC1(c2cccnc2C2=NC(C)(C(C)C)C(=O)N2)OO1
InChIInChI=1S/C14H17N3O4/c1-8(2)13(3)12(18)16-11(17-13)10-9(6-5-7-15-10)14(19-4)20-21-14/h5-8H,1-4H3,(H,16,17,18)
InChIKeyCYMHYQVGBPYHTN-UHFFFAOYSA-N
XLogP1.09
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 13246868
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CID 1547924
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CID 1547926
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CID 618985
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CID 3976024
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CID 13246885
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The IUPAC name of 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one (CID 88772133) is 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one.
What is the SMILES notation for 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The canonical SMILES for 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one is COC1(c2cccnc2C2=NC(C)(C(C)C)C(=O)N2)OO1.
What is the InChIKey of 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The InChIKey is CYMHYQVGBPYHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(2)13(3)12(18)16-11(17-13)10-9(6-5-7-15-10)14(19-4)20-21-14/h5-8H,1-4H3,(H,16,17,18).
What are the key properties of 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one has a molecular weight of 291.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxydioxiran-3-yl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one is sourced from PubChem (CID 88772133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).