2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile

C24H26N6 — CID 112923576

IUPAC2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C24H26N6/c1-17-7-6-10-22(19(17)3)29-11-13-30(14-12-29)23-15-18(2)26-24(28-23)27-21-9-5-4-8-20(21)16-25/h4-10,15H,11-14H2,1-3H3,(H,26,27,28)
InChIKeyFIGCAZUDWGFORX-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.34
Rot. Bonds4

About 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile

2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112923576) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112923576
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C24H26N6/c1-17-7-6-10-22(19(17)3)29-11-13-30(14-12-29)23-15-18(2)26-24(28-23)27-21-9-5-4-8-20(21)16-25/h4-10,15H,11-14H2,1-3H3,(H,26,27,28)
InChIKeyFIGCAZUDWGFORX-UHFFFAOYSA-N
XLogP4.34
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.34
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-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
N-benzyl-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112915664
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methylphenyl)pyrimidin-2-amine
CID 112898304
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine
CID 112907944
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
4-methyl-N-(2-methylphenyl)-6-morpholin-4-ylpyrimidin-2-amine
CID 112912131
2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334402
4-methyl-N-(2-morpholin-4-ylphenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909374
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112923576) is 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FIGCAZUDWGFORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-17-7-6-10-22(19(17)3)29-11-13-30(14-12-29)23-15-18(2)26-24(28-23)27-21-9-5-4-8-20(21)16-25/h4-10,15H,11-14H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112923576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).