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

C22H22N6 — CID 112922226

IUPAC2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C22H22N6/c1-17-15-21(26-22(24-17)25-20-10-6-5-7-18(20)16-23)28-13-11-27(12-14-28)19-8-3-2-4-9-19/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyBCSJPEKGCHYGPX-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.73
Rot. Bonds4

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

2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112922226) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112922226
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C22H22N6/c1-17-15-21(26-22(24-17)25-20-10-6-5-7-18(20)16-23)28-13-11-27(12-14-28)19-8-3-2-4-9-19/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyBCSJPEKGCHYGPX-UHFFFAOYSA-N
XLogP3.73
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112913942
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
2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112901710
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955662
N-(2-ethylphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112922320
4-methyl-N-(2-methylphenyl)-6-morpholin-4-ylpyrimidin-2-amine
CID 112912131
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
N-(2-chlorophenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913869
N-(2,6-dimethylphenyl)-4-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112923455

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile (CID 112922226) is 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BCSJPEKGCHYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-17-15-21(26-22(24-17)25-20-10-6-5-7-18(20)16-23)28-13-11-27(12-14-28)19-8-3-2-4-9-19/h2-10,15H,11-14H2,1H3,(H,24,25,26).
What are the key properties of 2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile?
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.73, 4 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-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112922226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).