2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide

C25H22BrN2O2+ — CID 126958249

IUPAC2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C25H21N2O2.BrH/c1-29-23-13-11-21(12-14-23)24-15-16-27(18-26-24)17-25(28)22-9-7-20(8-10-22)19-5-3-2-4-6-19;/h2-16,18H,17H2,1H3;1H/q+1;
InChIKeyRZNKOYKBTZVMKI-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide

2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide (PubChem CID 126958249) has the molecular formula C25H22BrN2O2+ and a molecular weight of 462.37 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
PubChem CID126958249
Molecular FormulaC25H22BrN2O2+
Molecular Weight462.37 g/mol
Exact Mass461.09
IUPAC Name2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.COc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C25H21N2O2.BrH/c1-29-23-13-11-21(12-14-23)24-15-16-27(18-26-24)17-25(28)22-9-7-20(8-10-22)19-5-3-2-4-6-19;/h2-16,18H,17H2,1H3;1H/q+1;
InChIKeyRZNKOYKBTZVMKI-UHFFFAOYSA-N
XLogP5.17
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 51056435
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486
1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide (CID 126958249) is 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide is Br.COc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The InChIKey is RZNKOYKBTZVMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O2.BrH/c1-29-23-13-11-21(12-14-23)24-15-16-27(18-26-24)17-25(28)22-9-7-20(8-10-22)19-5-3-2-4-6-19;/h2-16,18H,17H2,1H3;1H/q+1;.
What are the key properties of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide has a molecular weight of 462.37 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 126958249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).