3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

C22H22N6 — CID 112862218

IUPAC3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c1
InChIInChI=1S/C22H22N6/c23-15-19-7-4-8-20(13-19)26-21-14-22(25-17-24-21)28-11-9-27(10-12-28)16-18-5-2-1-3-6-18/h1-8,13-14,17H,9-12,16H2,(H,24,25,26)
InChIKeyREXVYWJDYDIHGM-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.41
Rot. Bonds5

About 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112862218) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112862218
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c1
InChIInChI=1S/C22H22N6/c23-15-19-7-4-8-20(13-19)26-21-14-22(25-17-24-21)28-11-9-27(10-12-28)16-18-5-2-1-3-6-18/h1-8,13-14,17H,9-12,16H2,(H,24,25,26)
InChIKeyREXVYWJDYDIHGM-UHFFFAOYSA-N
XLogP3.41
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile (CID 112862218) is 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is REXVYWJDYDIHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c23-15-19-7-4-8-20(13-19)26-21-14-22(25-17-24-21)28-11-9-27(10-12-28)16-18-5-2-1-3-6-18/h1-8,13-14,17H,9-12,16H2,(H,24,25,26).
What are the key properties of 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112862218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).