1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide

C19H17BrN2O2 — CID 44722505

IUPAC1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)c1.[Br-]
InChIInChI=1S/C19H17N2O2.BrH/c1-23-17-9-5-8-16(12-17)19(22)13-21-11-10-18(20-14-21)15-6-3-2-4-7-15;/h2-12,14H,13H2,1H3;1H/q+1;/p-1
InChIKeyZCOBXBCUHSZBPM-UHFFFAOYSA-M
MW385.26 g/mol
LogP-0.07
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide

1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide (PubChem CID 44722505) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
PubChem CID44722505
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
SMILESCOc1cccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)c1.[Br-]
InChIInChI=1S/C19H17N2O2.BrH/c1-23-17-9-5-8-16(12-17)19(22)13-21-11-10-18(20-14-21)15-6-3-2-4-7-15;/h2-12,14H,13H2,1H3;1H/q+1;/p-1
InChIKeyZCOBXBCUHSZBPM-UHFFFAOYSA-M
XLogP-0.07
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 5-0.07
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-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
CID 4055351
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
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-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide (CID 44722505) is 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide is COc1cccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)c1.[Br-].
What is the InChIKey of 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
The InChIKey is ZCOBXBCUHSZBPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2O2.BrH/c1-23-17-9-5-8-16(12-17)19(22)13-21-11-10-18(20-14-21)15-6-3-2-4-7-15;/h2-12,14H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide?
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide has a molecular weight of 385.26 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 44722505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).