1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile

C29H27N3O — CID 142264568

IUPAC1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(N(C)c4ccccc4)cc3)cc(C)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C29H27N3O/c1-20-10-11-24(21(2)16-20)19-32-28(17-22(3)27(18-30)29(32)33)23-12-14-26(15-13-23)31(4)25-8-6-5-7-9-25/h5-17H,19H2,1-4H3
InChIKeyAQCIBKUTCSWWAK-UHFFFAOYSA-N
MW433.56 g/mol
LogP6.13
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile (PubChem CID 142264568) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile
PubChem CID142264568
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(N(C)c4ccccc4)cc3)cc(C)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C29H27N3O/c1-20-10-11-24(21(2)16-20)19-32-28(17-22(3)27(18-30)29(32)33)23-12-14-26(15-13-23)31(4)25-8-6-5-7-9-25/h5-17H,19H2,1-4H3
InChIKeyAQCIBKUTCSWWAK-UHFFFAOYSA-N
XLogP6.13
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-6-[4-(hydroxymethyl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 142264542
1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(4-methylsulfanylphenoxy)phenyl]-2-oxopyridine-3-carbonitrile;methane
CID 142264575
1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340602
1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339496
1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 87361857
4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile
CID 66884651
6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10287813
1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 89274752
methyl 3-cyano-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-4-carboxylate
CID 67339890
1-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile
CID 142264655
4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 10126935
methyl 4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]benzoate
CID 67338946

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile (CID 142264568) is 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(N(C)c4ccccc4)cc3)cc(C)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is AQCIBKUTCSWWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-20-10-11-24(21(2)16-20)19-32-28(17-22(3)27(18-30)29(32)33)23-12-14-26(15-13-23)31(4)25-8-6-5-7-9-25/h5-17H,19H2,1-4H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 433.56 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 142264568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).