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

C19H16ClN2O2+ — CID 4207979

IUPAC2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccc(-c3cccc(Cl)c3)nc2)c1
InChIInChI=1S/C19H16ClN2O2/c1-24-17-7-3-5-15(11-17)19(23)12-22-9-8-18(21-13-22)14-4-2-6-16(20)10-14/h2-11,13H,12H2,1H3/q+1
InChIKeyOOQODWARRYGWFS-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.58
Rot. Bonds5

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

2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone (PubChem CID 4207979) has the molecular formula C19H16ClN2O2+ and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
PubChem CID4207979
Molecular FormulaC19H16ClN2O2+
Molecular Weight339.80 g/mol
Exact Mass339.09
IUPAC Name2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccc(-c3cccc(Cl)c3)nc2)c1
InChIInChI=1S/C19H16ClN2O2/c1-24-17-7-3-5-15(11-17)19(23)12-22-9-8-18(21-13-22)14-4-2-6-16(20)10-14/h2-11,13H,12H2,1H3/q+1
InChIKeyOOQODWARRYGWFS-UHFFFAOYSA-N
XLogP3.58
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.58
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

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
1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126957830
1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
CID 4055351
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 51056435
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
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
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 45046108
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 87987175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone (CID 4207979) is 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)C[n+]2ccc(-c3cccc(Cl)c3)nc2)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
The InChIKey is OOQODWARRYGWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN2O2/c1-24-17-7-3-5-15(11-17)19(23)12-22-9-8-18(21-13-22)14-4-2-6-16(20)10-14/h2-11,13H,12H2,1H3/q+1.
What are the key properties of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone?
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone has a molecular weight of 339.80 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 4207979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).