5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

C19H21N3O2 — CID 135668915

IUPAC5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1ccc(C)c(/N=C/c2c(C)c(C#N)c(=O)n(C(C)C)c2O)c1
InChIInChI=1S/C19H21N3O2/c1-11(2)22-18(23)15(9-20)14(5)16(19(22)24)10-21-17-8-12(3)6-7-13(17)4/h6-8,10-11,24H,1-5H3/b21-10+
InChIKeyUODPTTRLBBRXGY-UFFVCSGVSA-N
MW323.40 g/mol
LogP3.68
Rot. Bonds3

About 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 135668915) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID135668915
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1ccc(C)c(/N=C/c2c(C)c(C#N)c(=O)n(C(C)C)c2O)c1
InChIInChI=1S/C19H21N3O2/c1-11(2)22-18(23)15(9-20)14(5)16(19(22)24)10-21-17-8-12(3)6-7-13(17)4/h6-8,10-11,24H,1-5H3/b21-10+
InChIKeyUODPTTRLBBRXGY-UFFVCSGVSA-N
XLogP3.68
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135984283
1-butan-2-yl-6-hydroxy-4-methyl-5-[(2-methylphenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668495
5-[[2-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5080155
6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135668262
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668560
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653007
1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669106
5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668269
1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718307
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135668516

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 135668915) is 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is Cc1ccc(C)c(/N=C/c2c(C)c(C#N)c(=O)n(C(C)C)c2O)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is UODPTTRLBBRXGY-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-11(2)22-18(23)15(9-20)14(5)16(19(22)24)10-21-17-8-12(3)6-7-13(17)4/h6-8,10-11,24H,1-5H3/b21-10+.
What are the key properties of 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 135668915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).