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

C21H27N7 — CID 171334663

IUPAC2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3ccccc3C#N)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H27N7/c1-17-15-20(24-21(23-17)28-9-7-25(2)8-10-28)27-13-11-26(12-14-27)19-6-4-3-5-18(19)16-22/h3-6,15H,7-14H2,1-2H3
InChIKeyBPFRRNFYRIRIEU-UHFFFAOYSA-N
MW377.50 g/mol
LogP1.74
Rot. Bonds3

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

2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (PubChem CID 171334663) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
PubChem CID171334663
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3ccccc3C#N)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H27N7/c1-17-15-20(24-21(23-17)28-9-7-25(2)8-10-28)27-13-11-26(12-14-27)19-6-4-3-5-18(19)16-22/h3-6,15H,7-14H2,1-2H3
InChIKeyBPFRRNFYRIRIEU-UHFFFAOYSA-N
XLogP1.74
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334402
5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
CID 171334702
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112913942
1-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3-dihydroindole
CID 112914025
4-methyl-6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidine
CID 99980092
3-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 155800265
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166601379
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 27478059
2-[4-(2-chlorophenyl)piperazin-1-yl]-4,6-dimethylpyrimidine
CID 36723487
2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112923576

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (CID 171334663) is 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is Cc1cc(N2CCN(c3ccccc3C#N)CC2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The InChIKey is BPFRRNFYRIRIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-17-15-20(24-21(23-17)28-9-7-25(2)8-10-28)27-13-11-26(12-14-27)19-6-4-3-5-18(19)16-22/h3-6,15H,7-14H2,1-2H3.
What are the key properties of 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile has a molecular weight of 377.50 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171334663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).