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

C22H27N3O2 — CID 135669248

IUPAC5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(/C=N/c2c(C)cccc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C22H27N3O2/c1-5-6-7-8-12-25-21(26)18(13-23)17(4)19(22(25)27)14-24-20-15(2)10-9-11-16(20)3/h9-11,14,27H,5-8,12H2,1-4H3/b24-14+
InChIKeyDKDJNJTZXKAEOH-ZVHZXABRSA-N
MW365.48 g/mol
LogP4.68
Rot. Bonds7

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

5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135669248) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135669248
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(/C=N/c2c(C)cccc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C22H27N3O2/c1-5-6-7-8-12-25-21(26)18(13-23)17(4)19(22(25)27)14-24-20-15(2)10-9-11-16(20)3/h9-11,14,27H,5-8,12H2,1-4H3/b24-14+
InChIKeyDKDJNJTZXKAEOH-ZVHZXABRSA-N
XLogP4.68
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668430
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-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 4194159
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135668980
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912
5-[(2,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668391
5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135669291
N-[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]acetamide
CID 135653138
1-butyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669290
5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668765

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135669248) is 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(/C=N/c2c(C)cccc2C)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is DKDJNJTZXKAEOH-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-5-6-7-8-12-25-21(26)18(13-23)17(4)19(22(25)27)14-24-20-15(2)10-9-11-16(20)3/h9-11,14,27H,5-8,12H2,1-4H3/b24-14+.
What are the key properties of 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135669248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).