2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

C20H24N6 — CID 171334426

IUPAC2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)ccc1C#N
InChIInChI=1S/C20H24N6/c1-16-14-18(5-4-17(16)15-21)24-10-12-25(13-11-24)19-6-7-22-20(23-19)26-8-2-3-9-26/h4-7,14H,2-3,8-13H2,1H3
InChIKeyFWCZZBQQHOQVCW-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.58
Rot. Bonds3

About 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 171334426) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID171334426
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)ccc1C#N
InChIInChI=1S/C20H24N6/c1-16-14-18(5-4-17(16)15-21)24-10-12-25(13-11-24)19-6-7-22-20(23-19)26-8-2-3-9-26/h4-7,14H,2-3,8-13H2,1H3
InChIKeyFWCZZBQQHOQVCW-UHFFFAOYSA-N
XLogP2.58
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
2-(4-pyridin-4-ylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 165432779
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
2-methyl-4-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334859
4-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzamide
CID 146132676
4-[4-(3-methylphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 112888119
3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171327245
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 79018586
4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 163345546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 171334426) is 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is Cc1cc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is FWCZZBQQHOQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-16-14-18(5-4-17(16)15-21)24-10-12-25(13-11-24)19-6-7-22-20(23-19)26-8-2-3-9-26/h4-7,14H,2-3,8-13H2,1H3.
What are the key properties of 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 348.45 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171334426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).