4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile

C21H25N5 — CID 11348597

IUPAC4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(N3CCC(N4CCCCC4)CC3)nc2)cc1
InChIInChI=1S/C21H25N5/c22-14-17-4-6-18(7-5-17)19-15-23-21(24-16-19)26-12-8-20(9-13-26)25-10-2-1-3-11-25/h4-7,15-16,20H,1-3,8-13H2
InChIKeyCKMKQYGAUWZPFW-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.47
Rot. Bonds3

About 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile

4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile (PubChem CID 11348597) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile
PubChem CID11348597
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(N3CCC(N4CCCCC4)CC3)nc2)cc1
InChIInChI=1S/C21H25N5/c22-14-17-4-6-18(7-5-17)19-15-23-21(24-16-19)26-12-8-20(9-13-26)25-10-2-1-3-11-25/h4-7,15-16,20H,1-3,8-13H2
InChIKeyCKMKQYGAUWZPFW-UHFFFAOYSA-N
XLogP3.47
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile (CID 11348597) is 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile is N#Cc1ccc(-c2cnc(N3CCC(N4CCCCC4)CC3)nc2)cc1.
What is the InChIKey of 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile?
The InChIKey is CKMKQYGAUWZPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c22-14-17-4-6-18(7-5-17)19-15-23-21(24-16-19)26-12-8-20(9-13-26)25-10-2-1-3-11-25/h4-7,15-16,20H,1-3,8-13H2.
What are the key properties of 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile?
4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile has a molecular weight of 347.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 11348597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).