5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one

C18H21N4O2+ — CID 177247086

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one
SMILESCc1noc(C)c1-c1c[nH]c(=O)c(N[C@H](C)c2cccc[n+]2C)c1
InChIInChI=1S/C18H20N4O2/c1-11(16-7-5-6-8-22(16)4)20-15-9-14(10-19-18(15)23)17-12(2)21-24-13(17)3/h5-11,20H,1-4H3/p+1/t11-/m1/s1
InChIKeyVRIFRUAOXUQXAM-LLVKDONJSA-O
MW325.39 g/mol
LogP2.64
Rot. Bonds4

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one (PubChem CID 177247086) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one
PubChem CID177247086
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one
SMILESCc1noc(C)c1-c1c[nH]c(=O)c(N[C@H](C)c2cccc[n+]2C)c1
InChIInChI=1S/C18H20N4O2/c1-11(16-7-5-6-8-22(16)4)20-15-9-14(10-19-18(15)23)17-12(2)21-24-13(17)3/h5-11,20H,1-4H3/p+1/t11-/m1/s1
InChIKeyVRIFRUAOXUQXAM-LLVKDONJSA-O
XLogP2.64
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one
CID 121379046
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-4-ylmethylamino)-1H-pyridin-2-one
CID 121379049
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]benzonitrile
CID 121379040
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(pyridin-2-ylmethoxy)-1H-pyridin-2-one
CID 121379032
4-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 165455449
[(Z)-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]pent-3-en-2-ylidene]-ethenylideneazanium
CID 177247454
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[5-[(1-propan-2-yltriazol-4-yl)methoxy]-2-pyridinyl]methylamino]-1H-pyridin-2-one
CID 171638287
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 121375770
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-quinazolin-4-one
CID 135755223
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
CID 79241805

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one (CID 177247086) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one is Cc1noc(C)c1-c1c[nH]c(=O)c(N[C@H](C)c2cccc[n+]2C)c1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one?
The InChIKey is VRIFRUAOXUQXAM-LLVKDONJSA-O. The full InChI is InChI=1S/C18H20N4O2/c1-11(16-7-5-6-8-22(16)4)20-15-9-14(10-19-18(15)23)17-12(2)21-24-13(17)3/h5-11,20H,1-4H3/p+1/t11-/m1/s1.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one has a molecular weight of 325.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1R)-1-(1-methylpyridin-1-ium-2-yl)ethyl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 177247086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).