2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide

C20H19BrN2O2 — CID 45046113

IUPAC2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
SMILESCOc1ccccc1-c1cc[n+](CC(=O)c2ccc(C)cc2)cn1.[Br-]
InChIInChI=1S/C20H19N2O2.BrH/c1-15-7-9-16(10-8-15)19(23)13-22-12-11-18(21-14-22)17-5-3-4-6-20(17)24-2;/h3-12,14H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyDJKQNIZCGSZKHI-UHFFFAOYSA-M
MW399.29 g/mol
LogP0.24
Rot. Bonds5

About 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide

2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide (PubChem CID 45046113) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
PubChem CID45046113
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
SMILESCOc1ccccc1-c1cc[n+](CC(=O)c2ccc(C)cc2)cn1.[Br-]
InChIInChI=1S/C20H19N2O2.BrH/c1-15-7-9-16(10-8-15)19(23)13-22-12-11-18(21-14-22)17-5-3-4-6-20(17)24-2;/h3-12,14H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyDJKQNIZCGSZKHI-UHFFFAOYSA-M
XLogP0.24
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 50.24
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-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047010
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-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126958300
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide (CID 45046113) is 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide is COc1ccccc1-c1cc[n+](CC(=O)c2ccc(C)cc2)cn1.[Br-].
What is the InChIKey of 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The InChIKey is DJKQNIZCGSZKHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2O2.BrH/c1-15-7-9-16(10-8-15)19(23)13-22-12-11-18(21-14-22)17-5-3-4-6-20(17)24-2;/h3-12,14H,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide has a molecular weight of 399.29 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 45046113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).