1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide

C24H18Br2N2O — CID 45046136

IUPAC1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C24H18BrN2O.BrH/c25-22-12-10-21(11-13-22)24(28)16-27-15-14-23(26-17-27)20-8-6-19(7-9-20)18-4-2-1-3-5-18;/h1-15,17H,16H2;1H/q+1;/p-1
InChIKeyOKKCTVJEWAAHRL-UHFFFAOYSA-M
MW510.23 g/mol
LogP2.35
Rot. Bonds5

About 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide

1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide (PubChem CID 45046136) has the molecular formula C24H18Br2N2O and a molecular weight of 510.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
PubChem CID45046136
Molecular FormulaC24H18Br2N2O
Molecular Weight510.23 g/mol
Exact Mass507.98
IUPAC Name1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C24H18BrN2O.BrH/c25-22-12-10-21(11-13-22)24(28)16-27-15-14-23(26-17-27)20-8-6-19(7-9-20)18-4-2-1-3-5-18;/h1-15,17H,16H2;1H/q+1;/p-1
InChIKeyOKKCTVJEWAAHRL-UHFFFAOYSA-M
XLogP2.35
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047097
2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 45046108
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126958300
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-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486
1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
CID 4594745

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide (CID 45046136) is 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(Br)cc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The InChIKey is OKKCTVJEWAAHRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18BrN2O.BrH/c25-22-12-10-21(11-13-22)24(28)16-27-15-14-23(26-17-27)20-8-6-19(7-9-20)18-4-2-1-3-5-18;/h1-15,17H,16H2;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide has a molecular weight of 510.23 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 45046136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).