5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C18H18BrN3O2 — CID 135668269

IUPAC5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccc(Br)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18BrN3O2/c1-4-11(2)22-17(23)15(9-20)12(3)16(18(22)24)10-21-14-7-5-13(19)6-8-14/h5-8,10-11,24H,4H2,1-3H3/b21-10+
InChIKeyNYISPIPPSKIYTM-UFFVCSGVSA-N
MW388.27 g/mol
LogP4.22
Rot. Bonds4

About 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668269) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135668269
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccc(Br)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18BrN3O2/c1-4-11(2)22-17(23)15(9-20)12(3)16(18(22)24)10-21-14-7-5-13(19)6-8-14/h5-8,10-11,24H,4H2,1-3H3/b21-10+
InChIKeyNYISPIPPSKIYTM-UFFVCSGVSA-N
XLogP4.22
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669106
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135668516
1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718307
1-butan-2-yl-6-hydroxy-4-methyl-5-[(2-methylphenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668495
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668560
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-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135653541
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[(4-propan-2-ylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135649303
6-hydroxy-1,4-dimethyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
CID 5127810
4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide
CID 4185910
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135668269) is 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCC(C)n1c(O)c(/C=N/c2ccc(Br)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is NYISPIPPSKIYTM-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-4-11(2)22-17(23)15(9-20)12(3)16(18(22)24)10-21-14-7-5-13(19)6-8-14/h5-8,10-11,24H,4H2,1-3H3/b21-10+.
What are the key properties of 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 388.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).