2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile

C19H16ClN5 — CID 112872762

IUPAC2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCc2ccc(Cl)cc2)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H16ClN5/c1-13-23-18(22-12-14-6-8-16(20)9-7-14)10-19(24-13)25-17-5-3-2-4-15(17)11-21/h2-10H,12H2,1H3,(H2,22,23,24,25)
InChIKeyVCVJGWWUALFVCV-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.67
Rot. Bonds5

About 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile

2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112872762) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112872762
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCc2ccc(Cl)cc2)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H16ClN5/c1-13-23-18(22-12-14-6-8-16(20)9-7-14)10-19(24-13)25-17-5-3-2-4-15(17)11-21/h2-10H,12H2,1H3,(H2,22,23,24,25)
InChIKeyVCVJGWWUALFVCV-UHFFFAOYSA-N
XLogP4.67
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[(4-chlorophenyl)methylamino]-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-[[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
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
4-N-(2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872510
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-chloro-6-[(4-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 83074582
4-N-benzyl-6-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112871519
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764
4-N-tert-butyl-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872702
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112859839
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112872762) is 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(NCc2ccc(Cl)cc2)cc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is VCVJGWWUALFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-13-23-18(22-12-14-6-8-16(20)9-7-14)10-19(24-13)25-17-5-3-2-4-15(17)11-21/h2-10H,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 349.83 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112872762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).