1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide

C20H19BrN2O3 — CID 51056486

IUPAC1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1OC.[Br-]
InChIInChI=1S/C20H19N2O3.BrH/c1-24-19-9-8-16(12-20(19)25-2)18(23)13-22-11-10-17(21-14-22)15-6-4-3-5-7-15;/h3-12,14H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyZROCFWXLKALUMO-UHFFFAOYSA-M
MW415.29 g/mol
LogP-0.06
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide

1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide (PubChem CID 51056486) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
PubChem CID51056486
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1OC.[Br-]
InChIInChI=1S/C20H19N2O3.BrH/c1-24-19-9-8-16(12-20(19)25-2)18(23)13-22-11-10-17(21-14-22)15-6-4-3-5-7-15;/h3-12,14H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyZROCFWXLKALUMO-UHFFFAOYSA-M
XLogP-0.06
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047405
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047010
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 45046113
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide (CID 51056486) is 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide is COc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1OC.[Br-].
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
The InChIKey is ZROCFWXLKALUMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2O3.BrH/c1-24-19-9-8-16(12-20(19)25-2)18(23)13-22-11-10-17(21-14-22)15-6-4-3-5-7-15;/h3-12,14H,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide has a molecular weight of 415.29 g/mol, XLogP of -0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 51056486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).