1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide

C22H17Br2N2O+ — CID 126958453

IUPAC1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN2O.BrH/c23-18-10-8-17(9-11-18)22(26)14-25-13-12-21(24-15-25)20-7-3-5-16-4-1-2-6-19(16)20;/h1-13,15H,14H2;1H/q+1;
InChIKeyYEGULSVXOILQEO-UHFFFAOYSA-N
MW485.20 g/mol
LogP5.41
Rot. Bonds4

About 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide

1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126958453) has the molecular formula C22H17Br2N2O+ and a molecular weight of 485.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126958453
Molecular FormulaC22H17Br2N2O+
Molecular Weight485.20 g/mol
Exact Mass482.97
IUPAC Name1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN2O.BrH/c23-18-10-8-17(9-11-18)22(26)14-25-13-12-21(24-15-25)20-7-3-5-16-4-1-2-6-19(16)20;/h1-13,15H,14H2;1H/q+1;
InChIKeyYEGULSVXOILQEO-UHFFFAOYSA-N
XLogP5.41
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.20
LogP ≤ 55.41
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

1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126958300
1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958459
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047097
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
CID 4205339
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
CID 51056449
1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126957830
2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 45046113
2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 45046108

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide (CID 126958453) is 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide is Br.O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is YEGULSVXOILQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN2O.BrH/c23-18-10-8-17(9-11-18)22(26)14-25-13-12-21(24-15-25)20-7-3-5-16-4-1-2-6-19(16)20;/h1-13,15H,14H2;1H/q+1;.
What are the key properties of 1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 485.20 g/mol, XLogP of 5.41, 4 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-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126958453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).