5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile

C20H20F2N4O3 — CID 135649405

IUPAC5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)c(F)c2)c(O)n(CCN2CCOCC2)c(=O)c1C#N
InChIInChI=1S/C20H20F2N4O3/c1-13-15(11-23)19(27)26(5-4-25-6-8-29-9-7-25)20(28)16(13)12-24-14-2-3-17(21)18(22)10-14/h2-3,10,12,28H,4-9H2,1H3/b24-12+
InChIKeySEBGNPQNPCACHQ-WYMPLXKRSA-N
MW402.40 g/mol
LogP2.10
Rot. Bonds5

About 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile

5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile (PubChem CID 135649405) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
PubChem CID135649405
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)c(F)c2)c(O)n(CCN2CCOCC2)c(=O)c1C#N
InChIInChI=1S/C20H20F2N4O3/c1-13-15(11-23)19(27)26(5-4-25-6-8-29-9-7-25)20(28)16(13)12-24-14-2-3-17(21)18(22)10-14/h2-3,10,12,28H,4-9H2,1H3/b24-12+
InChIKeySEBGNPQNPCACHQ-WYMPLXKRSA-N
XLogP2.10
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135649427
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653160
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653007
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-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668793
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668801
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339
5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135653541
6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[(4-propan-2-ylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135649303
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile (CID 135649405) is 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccc(F)c(F)c2)c(O)n(CCN2CCOCC2)c(=O)c1C#N.
What is the InChIKey of 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is SEBGNPQNPCACHQ-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-13-15(11-23)19(27)26(5-4-25-6-8-29-9-7-25)20(28)16(13)12-24-14-2-3-17(21)18(22)10-14/h2-3,10,12,28H,4-9H2,1H3/b24-12+.
What are the key properties of 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 402.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135649405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).