2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

C20H24N6 — CID 171334402

IUPAC2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3ccccc3C#N)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C20H24N6/c1-16-14-19(23-20(22-16)26-8-4-5-9-26)25-12-10-24(11-13-25)18-7-3-2-6-17(18)15-21/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyWQSHZTXMXBAYIA-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.58
Rot. Bonds3

About 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 171334402) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID171334402
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3ccccc3C#N)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C20H24N6/c1-16-14-19(23-20(22-16)26-8-4-5-9-26)25-12-10-24(11-13-25)18-7-3-2-6-17(18)15-21/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyWQSHZTXMXBAYIA-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 171334402) is 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is Cc1cc(N2CCN(c3ccccc3C#N)CC2)nc(N2CCCC2)n1.
What is the InChIKey of 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is WQSHZTXMXBAYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-16-14-19(23-20(22-16)26-8-4-5-9-26)25-12-10-24(11-13-25)18-7-3-2-6-17(18)15-21/h2-3,6-7,14H,4-5,8-13H2,1H3.
What are the key properties of 2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
2-[4-(6-methyl-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-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171334402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).