2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile

C16H16FN5 — CID 84756597

IUPAC2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16FN5/c17-14-4-2-13(3-5-14)15(12-18)21-8-10-22(11-9-21)16-19-6-1-7-20-16/h1-7,15H,8-11H2
InChIKeyQRYYAQZODBHTSK-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.00
Rot. Bonds3

About 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile

2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile (PubChem CID 84756597) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile
PubChem CID84756597
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16FN5/c17-14-4-2-13(3-5-14)15(12-18)21-8-10-22(11-9-21)16-19-6-1-7-20-16/h1-7,15H,8-11H2
InChIKeyQRYYAQZODBHTSK-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile
CID 84756598
2-(4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetonitrile
CID 84756581
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349596
2-(2-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetonitrile
CID 84756586
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one
CID 67358912
2-(3,5-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)acetonitrile
CID 84756676
2-(4-fluorophenyl)-2-piperidin-1-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 131939688
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 110355854
2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile
CID 166308706
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile (CID 84756597) is 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile is N#CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile?
The InChIKey is QRYYAQZODBHTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5/c17-14-4-2-13(3-5-14)15(12-18)21-8-10-22(11-9-21)16-19-6-1-7-20-16/h1-7,15H,8-11H2.
What are the key properties of 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile?
2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 84756597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).