3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile

C17H19FN6 — CID 171326959

IUPAC3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1cc(N2CCN(c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C17H19FN6/c1-22(2)16-10-17(21-12-20-16)24-5-3-23(4-6-24)15-8-13(11-19)7-14(18)9-15/h7-10,12H,3-6H2,1-2H3
InChIKeyFVVXNADYSNCJIC-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.88
Rot. Bonds3

About 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile

3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile (PubChem CID 171326959) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
PubChem CID171326959
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1cc(N2CCN(c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C17H19FN6/c1-22(2)16-10-17(21-12-20-16)24-5-3-23(4-6-24)15-8-13(11-19)7-14(18)9-15/h7-10,12H,3-6H2,1-2H3
InChIKeyFVVXNADYSNCJIC-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 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile (CID 171326959) is 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile is CN(C)c1cc(N2CCN(c3cc(F)cc(C#N)c3)CC2)ncn1.
What is the InChIKey of 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
The InChIKey is FVVXNADYSNCJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c1-22(2)16-10-17(21-12-20-16)24-5-3-23(4-6-24)15-8-13(11-19)7-14(18)9-15/h7-10,12H,3-6H2,1-2H3.
What are the key properties of 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile?
3-[4-[6-(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 3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 171326959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).