2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C20H19N5 — CID 112877501

IUPAC2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(Nc2c(C)cccc2C)n1
InChIInChI=1S/C20H19N5/c1-13-7-6-8-14(2)20(13)25-19-11-18(22-15(3)23-19)24-17-10-5-4-9-16(17)12-21/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyCYKLYZVNOVMESU-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.76
Rot. Bonds4

About 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877501) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112877501
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(Nc2c(C)cccc2C)n1
InChIInChI=1S/C20H19N5/c1-13-7-6-8-14(2)20(13)25-19-11-18(22-15(3)23-19)24-17-10-5-4-9-16(17)12-21/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyCYKLYZVNOVMESU-UHFFFAOYSA-N
XLogP4.76
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile 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

2-(2,6-dimethylanilino)benzonitrile
CID 29041998
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
6-(2-cyanoanilino)-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 112849713
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878544
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
N-[4-[[6-(2-cyanoanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878813
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112872762
2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929185

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112877501) is 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccccc2C#N)cc(Nc2c(C)cccc2C)n1.
What is the InChIKey of 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CYKLYZVNOVMESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-13-7-6-8-14(2)20(13)25-19-11-18(22-15(3)23-19)24-17-10-5-4-9-16(17)12-21/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).