2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

C24H21BrN2O3 — CID 45047405

IUPAC2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESCOc1ccc(-c2cc[n+](CC(=O)c3cccc4ccccc34)cn2)cc1OC.[Br-]
InChIInChI=1S/C24H21N2O3.BrH/c1-28-23-11-10-18(14-24(23)29-2)21-12-13-26(16-25-21)15-22(27)20-9-5-7-17-6-3-4-8-19(17)20;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyZKDIJTXEJRIOPK-UHFFFAOYSA-M
MW465.35 g/mol
LogP1.09
Rot. Bonds6

About 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (PubChem CID 45047405) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
PubChem CID45047405
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESCOc1ccc(-c2cc[n+](CC(=O)c3cccc4ccccc34)cn2)cc1OC.[Br-]
InChIInChI=1S/C24H21N2O3.BrH/c1-28-23-11-10-18(14-24(23)29-2)21-12-13-26(16-25-21)15-22(27)20-9-5-7-17-6-3-4-8-19(17)20;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyZKDIJTXEJRIOPK-UHFFFAOYSA-M
XLogP1.09
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 51.09
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-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047342
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
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
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
CID 4205339
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
CID 4594745
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
CID 53344106
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (CID 45047405) is 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is COc1ccc(-c2cc[n+](CC(=O)c3cccc4ccccc34)cn2)cc1OC.[Br-].
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The InChIKey is ZKDIJTXEJRIOPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N2O3.BrH/c1-28-23-11-10-18(14-24(23)29-2)21-12-13-26(16-25-21)15-22(27)20-9-5-7-17-6-3-4-8-19(17)20;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide has a molecular weight of 465.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is sourced from PubChem (CID 45047405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).