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

C18H13Br2FN2O — CID 45047097

IUPAC1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C18H13BrFN2O.BrH/c19-14-7-5-13(6-8-14)18(23)11-22-10-9-17(21-12-22)15-3-1-2-4-16(15)20;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyBZIXGZVQIMIYIZ-UHFFFAOYSA-M
MW452.12 g/mol
LogP0.82
Rot. Bonds4

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

1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide (PubChem CID 45047097) has the molecular formula C18H13Br2FN2O and a molecular weight of 452.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide
PubChem CID45047097
Molecular FormulaC18H13Br2FN2O
Molecular Weight452.12 g/mol
Exact Mass449.94
IUPAC Name1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C18H13BrFN2O.BrH/c19-14-7-5-13(6-8-14)18(23)11-22-10-9-17(21-12-22)15-3-1-2-4-16(15)20;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyBZIXGZVQIMIYIZ-UHFFFAOYSA-M
XLogP0.82
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.12
LogP ≤ 50.82
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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Related Compounds

1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126958300
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
CID 51056449
1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958453
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
CID 4205339
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 45046113
2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 45046108
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide (CID 45047097) is 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc(Br)cc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The InChIKey is BZIXGZVQIMIYIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13BrFN2O.BrH/c19-14-7-5-13(6-8-14)18(23)11-22-10-9-17(21-12-22)15-3-1-2-4-16(15)20;/h1-10,12H,11H2;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide has a molecular weight of 452.12 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 45047097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).