5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

C16H16FN5 — CID 133458843

IUPAC5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1nccc(N2CCN(c3ccc(F)cc3C#N)CC2)n1
InChIInChI=1S/C16H16FN5/c1-12-19-5-4-16(20-12)22-8-6-21(7-9-22)15-3-2-14(17)10-13(15)11-18/h2-5,10H,6-9H2,1H3
InChIKeyUYAHEIGQFSBCEI-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.12
Rot. Bonds2

About 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 133458843) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID133458843
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1nccc(N2CCN(c3ccc(F)cc3C#N)CC2)n1
InChIInChI=1S/C16H16FN5/c1-12-19-5-4-16(20-12)22-8-6-21(7-9-22)15-3-2-14(17)10-13(15)11-18/h2-5,10H,6-9H2,1H3
InChIKeyUYAHEIGQFSBCEI-UHFFFAOYSA-N
XLogP2.12
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 133458843) is 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is Cc1nccc(N2CCN(c3ccc(F)cc3C#N)CC2)n1.
What is the InChIKey of 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is UYAHEIGQFSBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5/c1-12-19-5-4-16(20-12)22-8-6-21(7-9-22)15-3-2-14(17)10-13(15)11-18/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133458843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).