2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone

C25H21N2O2+ — CID 3684672

IUPAC2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
SMILESCOc1cccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)c1
InChIInChI=1S/C25H21N2O2/c1-29-23-9-5-8-22(16-23)24-14-15-27(18-26-24)17-25(28)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,18H,17H2,1H3/q+1
InChIKeyRGSGONMCIQTJSH-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.59
Rot. Bonds6

About 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone

2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 3684672) has the molecular formula C25H21N2O2+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
PubChem CID3684672
Molecular FormulaC25H21N2O2+
Molecular Weight381.46 g/mol
Exact Mass381.16
IUPAC Name2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
SMILESCOc1cccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)c1
InChIInChI=1S/C25H21N2O2/c1-29-23-9-5-8-22(16-23)24-14-15-27(18-26-24)17-25(28)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,18H,17H2,1H3/q+1
InChIKeyRGSGONMCIQTJSH-UHFFFAOYSA-N
XLogP4.59
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.59
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-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
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
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
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-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone (CID 3684672) is 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone is COc1cccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
The InChIKey is RGSGONMCIQTJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O2/c1-29-23-9-5-8-22(16-23)24-14-15-27(18-26-24)17-25(28)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,18H,17H2,1H3/q+1.
What are the key properties of 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 381.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 3684672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).