2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride

C19H17ClN4 — CID 20997764

IUPAC2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
SMILESCc1ccc(-c2cc(Nc3ccccc3C#N)nc(C)n2)cc1.Cl
InChIInChI=1S/C19H16N4.ClH/c1-13-7-9-15(10-8-13)18-11-19(22-14(2)21-18)23-17-6-4-3-5-16(17)12-20;/h3-11H,1-2H3,(H,21,22,23);1H
InChIKeyGLPGIESRUOVUFH-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.80
Rot. Bonds3

About 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride

2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride (PubChem CID 20997764) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
PubChem CID20997764
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
SMILESCc1ccc(-c2cc(Nc3ccccc3C#N)nc(C)n2)cc1.Cl
InChIInChI=1S/C19H16N4.ClH/c1-13-7-9-15(10-8-13)18-11-19(22-14(2)21-18)23-17-6-4-3-5-16(17)12-20;/h3-11H,1-2H3,(H,21,22,23);1H
InChIKeyGLPGIESRUOVUFH-UHFFFAOYSA-N
XLogP4.80
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878544
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
6-(2-cyanoanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848467
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
N-(2-cyanophenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848947
2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112934646
2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112872762
N-[4-[[6-(2-cyanoanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878813

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride?
The IUPAC name of 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride (CID 20997764) is 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride?
The canonical SMILES for 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride is Cc1ccc(-c2cc(Nc3ccccc3C#N)nc(C)n2)cc1.Cl.
What is the InChIKey of 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride?
The InChIKey is GLPGIESRUOVUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4.ClH/c1-13-7-9-15(10-8-13)18-11-19(22-14(2)21-18)23-17-6-4-3-5-16(17)12-20;/h3-11H,1-2H3,(H,21,22,23);1H.
What are the key properties of 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride?
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride has a molecular weight of 336.83 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride is sourced from PubChem (CID 20997764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).