5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C21H19N3O3 — CID 135668319

IUPAC5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(Cc3ccco3)c2O)cc1C
InChIInChI=1S/C21H19N3O3/c1-13-6-7-16(9-14(13)2)23-11-19-15(3)18(10-22)20(25)24(21(19)26)12-17-5-4-8-27-17/h4-9,11,26H,12H2,1-3H3/b23-11+
InChIKeyATWWEYYHUGSHIF-FOKLQQMPSA-N
MW361.40 g/mol
LogP3.74
Rot. Bonds4

About 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668319) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135668319
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(Cc3ccco3)c2O)cc1C
InChIInChI=1S/C21H19N3O3/c1-13-6-7-16(9-14(13)2)23-11-19-15(3)18(10-22)20(25)24(21(19)26)12-17-5-4-8-27-17/h4-9,11,26H,12H2,1-3H3/b23-11+
InChIKeyATWWEYYHUGSHIF-FOKLQQMPSA-N
XLogP3.74
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668340
5-[(2-ethoxyphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135984275
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668801
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081
1-(furan-2-ylmethyl)-2-hydroxy-4-methyl-6-oxo-5-[(4-phenylphenyl)diazenyl]pyridine-3-carbonitrile
CID 135835287
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668793
5-[(3-chlorophenyl)diazenyl]-1-(furan-2-ylmethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835056
5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135653541
6-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135649427
6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669029
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135668319) is 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(Cc3ccco3)c2O)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ATWWEYYHUGSHIF-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-6-7-16(9-14(13)2)23-11-19-15(3)18(10-22)20(25)24(21(19)26)12-17-5-4-8-27-17/h4-9,11,26H,12H2,1-3H3/b23-11+.
What are the key properties of 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 361.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).