2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

C21H20N6 — CID 112896544

IUPAC2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C21H20N6/c22-16-17-6-4-5-9-19(17)24-20-10-11-23-21(25-20)27-14-12-26(13-15-27)18-7-2-1-3-8-18/h1-11H,12-15H2,(H,23,24,25)
InChIKeyOGLLVTQZQVTTTG-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.42
Rot. Bonds4

About 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112896544) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112896544
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C21H20N6/c22-16-17-6-4-5-9-19(17)24-20-10-11-23-21(25-20)27-14-12-26(13-15-27)18-7-2-1-3-8-18/h1-11H,12-15H2,(H,23,24,25)
InChIKeyOGLLVTQZQVTTTG-UHFFFAOYSA-N
XLogP3.42
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]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

2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112898203
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682
2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112888497
N-(2-ethylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896496
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]hydrazine
CID 94672786
N-(2,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896526
N-(2-methoxy-5-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896522
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899013
2-(4-phenylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine
CID 112882012
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112901710
2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (CID 112896544) is 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1ccnc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is OGLLVTQZQVTTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c22-16-17-6-4-5-9-19(17)24-20-10-11-23-21(25-20)27-14-12-26(13-15-27)18-7-2-1-3-8-18/h1-11H,12-15H2,(H,23,24,25).
What are the key properties of 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112896544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).