2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide

C18H14BrFN2O — CID 51056449

IUPAC2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccccc1.[Br-]
InChIInChI=1S/C18H14FN2O.BrH/c19-16-9-5-4-8-15(16)17-10-11-21(13-20-17)12-18(22)14-6-2-1-3-7-14;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyADIRHMNEOYYKOE-UHFFFAOYSA-M
MW373.23 g/mol
LogP0.06
Rot. Bonds4

About 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide

2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 51056449) has the molecular formula C18H14BrFN2O and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID51056449
Molecular FormulaC18H14BrFN2O
Molecular Weight373.23 g/mol
Exact Mass372.03
IUPAC Name2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccccc1.[Br-]
InChIInChI=1S/C18H14FN2O.BrH/c19-16-9-5-4-8-15(16)17-10-11-21(13-20-17)12-18(22)14-6-2-1-3-7-14;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyADIRHMNEOYYKOE-UHFFFAOYSA-M
XLogP0.06
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide (CID 51056449) is 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccccc1.[Br-].
What is the InChIKey of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is ADIRHMNEOYYKOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FN2O.BrH/c19-16-9-5-4-8-15(16)17-10-11-21(13-20-17)12-18(22)14-6-2-1-3-7-14;/h1-11,13H,12H2;1H/q+1;/p-1.
What are the key properties of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide?
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 373.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 51056449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).