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

C19H16ClN2O2+ — CID 51056466

IUPAC2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccccc3Cl)nc2)cc1
InChIInChI=1S/C19H16ClN2O2/c1-24-15-8-6-14(7-9-15)19(23)12-22-11-10-18(21-13-22)16-4-2-3-5-17(16)20/h2-11,13H,12H2,1H3/q+1
InChIKeyUPRFZQDSQKSUMQ-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.58
Rot. Bonds5

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

2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 51056466) has the molecular formula C19H16ClN2O2+ and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID51056466
Molecular FormulaC19H16ClN2O2+
Molecular Weight339.80 g/mol
Exact Mass339.09
IUPAC Name2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccccc3Cl)nc2)cc1
InChIInChI=1S/C19H16ClN2O2/c1-24-15-8-6-14(7-9-15)19(23)12-22-11-10-18(21-13-22)16-4-2-3-5-17(16)20/h2-11,13H,12H2,1H3/q+1
InChIKeyUPRFZQDSQKSUMQ-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'}

Analyze 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4248852
2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 45046113
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
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
1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958453
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 51056466) is 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[n+]2ccc(-c3ccccc3Cl)nc2)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is UPRFZQDSQKSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN2O2/c1-24-15-8-6-14(7-9-15)19(23)12-22-11-10-18(21-13-22)16-4-2-3-5-17(16)20/h2-11,13H,12H2,1H3/q+1.
What are the key properties of 2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-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-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 51056466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).