3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile

C16H18N5+ — CID 8542683

IUPAC3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C[NH+]2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H17N5/c17-12-14-3-1-4-15(11-14)13-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h1-6,11H,7-10,13H2/p+1
InChIKeyVZJKMQKQYCBMSQ-UHFFFAOYSA-O
MW280.36 g/mol
LogP0.25
Rot. Bonds3

About 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile

3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile (PubChem CID 8542683) has the molecular formula C16H18N5+ and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
PubChem CID8542683
Molecular FormulaC16H18N5+
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C[NH+]2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H17N5/c17-12-14-3-1-4-15(11-14)13-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h1-6,11H,7-10,13H2/p+1
InChIKeyVZJKMQKQYCBMSQ-UHFFFAOYSA-O
XLogP0.25
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364
2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
3-(phosphanylmethyl)benzonitrile
CID 143041927
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186
2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7446386
3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile
CID 72837413
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8541888

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile (CID 8542683) is 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile is N#Cc1cccc(C[NH+]2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile?
The InChIKey is VZJKMQKQYCBMSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5/c17-12-14-3-1-4-15(11-14)13-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h1-6,11H,7-10,13H2/p+1.
What are the key properties of 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile?
3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile has a molecular weight of 280.36 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile is sourced from PubChem (CID 8542683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).