1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone

C18H15N2O2+ — CID 4594745

IUPAC1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1O
InChIInChI=1S/C18H14N2O2/c21-17-9-5-4-8-15(17)18(22)12-20-11-10-16(19-13-20)14-6-2-1-3-7-14/h1-11,13H,12H2/p+1
InChIKeyHISQIHOCKKBVCS-UHFFFAOYSA-O
MW291.33 g/mol
LogP2.62
Rot. Bonds4

About 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone

1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone (PubChem CID 4594745) has the molecular formula C18H15N2O2+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
PubChem CID4594745
Molecular FormulaC18H15N2O2+
Molecular Weight291.33 g/mol
Exact Mass291.11
IUPAC Name1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1O
InChIInChI=1S/C18H14N2O2/c21-17-9-5-4-8-15(17)18(22)12-20-11-10-16(19-13-20)14-6-2-1-3-7-14/h1-11,13H,12H2/p+1
InChIKeyHISQIHOCKKBVCS-UHFFFAOYSA-O
XLogP2.62
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
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-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047342
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
CID 4205339
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047405
1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126957830
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
CID 51056449

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone (CID 4594745) is 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone is O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone?
The InChIKey is HISQIHOCKKBVCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2O2/c21-17-9-5-4-8-15(17)18(22)12-20-11-10-16(19-13-20)14-6-2-1-3-7-14/h1-11,13H,12H2/p+1.
What are the key properties of 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone?
1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone has a molecular weight of 291.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 4594745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).