4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

C17H20N6 — CID 166605092

IUPAC4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N2CCN(c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C17H20N6/c1-21(2)17-19-8-7-16(20-17)23-11-9-22(10-12-23)15-5-3-14(13-18)4-6-15/h3-8H,9-12H2,1-2H3
InChIKeyKWJSGBLHZBKAFW-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.74
Rot. Bonds3

About 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile

4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (PubChem CID 166605092) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
PubChem CID166605092
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
SMILESCN(C)c1nccc(N2CCN(c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C17H20N6/c1-21(2)17-19-8-7-16(20-17)23-11-9-22(10-12-23)15-5-3-14(13-18)4-6-15/h3-8H,9-12H2,1-2H3
InChIKeyKWJSGBLHZBKAFW-UHFFFAOYSA-N
XLogP1.74
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile (CID 166605092) is 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is CN(C)c1nccc(N2CCN(c3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
The InChIKey is KWJSGBLHZBKAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-21(2)17-19-8-7-16(20-17)23-11-9-22(10-12-23)15-5-3-14(13-18)4-6-15/h3-8H,9-12H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile?
4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166605092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).