4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile

C16H16FN5 — CID 17424186

IUPAC4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H16FN5/c17-15-3-2-13(11-18)10-14(15)12-21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,10H,6-9,12H2
InChIKeyIBNBCUIVUCIFGB-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.81
Rot. Bonds3

About 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile

4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 17424186) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
PubChem CID17424186
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H16FN5/c17-15-3-2-13(11-18)10-14(15)12-21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,10H,6-9,12H2
InChIKeyIBNBCUIVUCIFGB-UHFFFAOYSA-N
XLogP1.81
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
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3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
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4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
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1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
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3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
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3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
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4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
4-fluoro-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile (CID 17424186) is 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is IBNBCUIVUCIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5/c17-15-3-2-13(11-18)10-14(15)12-21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,10H,6-9,12H2.
What are the key properties of 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile?
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 297.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 17424186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).