2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile

C17H19FN6 — CID 171334386

IUPAC2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1nccc(N2CCN(c3ccc(F)cc3C#N)CC2)n1
InChIInChI=1S/C17H19FN6/c1-22(2)17-20-6-5-16(21-17)24-9-7-23(8-10-24)15-4-3-14(18)11-13(15)12-19/h3-6,11H,7-10H2,1-2H3
InChIKeyKZTZUXOMZWHNLD-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.88
Rot. Bonds3

About 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile

2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile (PubChem CID 171334386) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
PubChem CID171334386
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1nccc(N2CCN(c3ccc(F)cc3C#N)CC2)n1
InChIInChI=1S/C17H19FN6/c1-22(2)17-20-6-5-16(21-17)24-9-7-23(8-10-24)15-4-3-14(18)11-13(15)12-19/h3-6,11H,7-10H2,1-2H3
InChIKeyKZTZUXOMZWHNLD-UHFFFAOYSA-N
XLogP1.88
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile (CID 171334386) is 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile is CN(C)c1nccc(N2CCN(c3ccc(F)cc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
The InChIKey is KZTZUXOMZWHNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c1-22(2)17-20-6-5-16(21-17)24-9-7-23(8-10-24)15-4-3-14(18)11-13(15)12-19/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile has a molecular weight of 326.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 171334386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).