2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide

C18H13Br2ClN2O — CID 45046108

IUPAC2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C18H13BrClN2O.BrH/c19-15-3-1-2-14(10-15)17-8-9-22(12-21-17)11-18(23)13-4-6-16(20)7-5-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyNRYSFMPFBRQMNF-UHFFFAOYSA-M
MW468.58 g/mol
LogP1.34
Rot. Bonds4

About 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide

2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide (PubChem CID 45046108) has the molecular formula C18H13Br2ClN2O and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
PubChem CID45046108
Molecular FormulaC18H13Br2ClN2O
Molecular Weight468.58 g/mol
Exact Mass465.91
IUPAC Name2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C18H13BrClN2O.BrH/c19-15-3-1-2-14(10-15)17-8-9-22(12-21-17)11-18(23)13-4-6-16(20)7-5-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyNRYSFMPFBRQMNF-UHFFFAOYSA-M
XLogP1.34
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.34
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-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126957830
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047010
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 51056435
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047097
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047342
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126958300

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The IUPAC name of 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide (CID 45046108) is 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide.
What is the SMILES notation for 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The canonical SMILES for 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide is O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The InChIKey is NRYSFMPFBRQMNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13BrClN2O.BrH/c19-15-3-1-2-14(10-15)17-8-9-22(12-21-17)11-18(23)13-4-6-16(20)7-5-13;/h1-10,12H,11H2;1H/q+1;/p-1.
What are the key properties of 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide has a molecular weight of 468.58 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide is sourced from PubChem (CID 45046108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).