2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide

C25H22BrN2O+ — CID 126958246

IUPAC2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C25H21N2O.BrH/c1-19-7-9-22(10-8-19)24-15-16-27(18-26-24)17-25(28)23-13-11-21(12-14-23)20-5-3-2-4-6-20;/h2-16,18H,17H2,1H3;1H/q+1;
InChIKeyCYWWHMCGKNEHIG-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.47
Rot. Bonds5

About 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide

2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide (PubChem CID 126958246) has the molecular formula C25H22BrN2O+ and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
PubChem CID126958246
Molecular FormulaC25H22BrN2O+
Molecular Weight446.37 g/mol
Exact Mass445.09
IUPAC Name2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C25H21N2O.BrH/c1-19-7-9-22(10-8-19)24-15-16-27(18-26-24)17-25(28)23-13-11-21(12-14-23)20-5-3-2-4-6-20;/h2-16,18H,17H2,1H3;1H/q+1;
InChIKeyCYWWHMCGKNEHIG-UHFFFAOYSA-N
XLogP5.47
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide (CID 126958246) is 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide is Br.Cc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The InChIKey is CYWWHMCGKNEHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O.BrH/c1-19-7-9-22(10-8-19)24-15-16-27(18-26-24)17-25(28)23-13-11-21(12-14-23)20-5-3-2-4-6-20;/h2-16,18H,17H2,1H3;1H/q+1;.
What are the key properties of 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide has a molecular weight of 446.37 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 126958246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).