2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile

C17H20N6 — CID 112913942

IUPAC2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(C)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C17H20N6/c1-13-11-16(23-9-7-22(2)8-10-23)21-17(19-13)20-15-6-4-3-5-14(15)12-18/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeySGBQLHDXWHEKCV-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.15
Rot. Bonds3

About 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile

2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112913942) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112913942
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(C)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C17H20N6/c1-13-11-16(23-9-7-22(2)8-10-23)21-17(19-13)20-15-6-4-3-5-14(15)12-18/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeySGBQLHDXWHEKCV-UHFFFAOYSA-N
XLogP2.15
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-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-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914635
2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112923576
N-(2-chlorophenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913869
N-(2-ethylphenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913857
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-methyl-N-(2-methylphenyl)-6-morpholin-4-ylpyrimidin-2-amine
CID 112912131
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile (CID 112913942) is 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(N2CCN(C)CC2)nc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SGBQLHDXWHEKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-13-11-16(23-9-7-22(2)8-10-23)21-17(19-13)20-15-6-4-3-5-14(15)12-18/h3-6,11H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112913942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).