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

C17H15N2O3+ — CID 4248852

IUPAC2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccco3)nc2)cc1
InChIInChI=1S/C17H15N2O3/c1-21-14-6-4-13(5-7-14)16(20)11-19-9-8-15(18-12-19)17-3-2-10-22-17/h2-10,12H,11H2,1H3/q+1
InChIKeyCUKAAYYABOFFMH-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.52
Rot. Bonds5

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

2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 4248852) has the molecular formula C17H15N2O3+ and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID4248852
Molecular FormulaC17H15N2O3+
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccco3)nc2)cc1
InChIInChI=1S/C17H15N2O3/c1-21-14-6-4-13(5-7-14)16(20)11-19-9-8-15(18-12-19)17-3-2-10-22-17/h2-10,12H,11H2,1H3/q+1
InChIKeyCUKAAYYABOFFMH-UHFFFAOYSA-N
XLogP2.52
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.52
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-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
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
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 45046113

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 4248852) is 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[n+]2ccc(-c3ccco3)nc2)cc1.
What is the InChIKey of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is CUKAAYYABOFFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2O3/c1-21-14-6-4-13(5-7-14)16(20)11-19-9-8-15(18-12-19)17-3-2-10-22-17/h2-10,12H,11H2,1H3/q+1.
What are the key properties of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 295.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 4248852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).