2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide

C20H18BrN3O3 — CID 45053590

IUPAC2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
SMILESCc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)c(C)c1.[Br-]
InChIInChI=1S/C20H18N3O3.BrH/c1-14-6-7-18(15(2)10-14)19-8-9-22(13-21-19)12-20(24)16-4-3-5-17(11-16)23(25)26;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyURDIMMDDLLALSC-UHFFFAOYSA-M
MW428.29 g/mol
LogP0.45
Rot. Bonds5

About 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide

2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide (PubChem CID 45053590) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
PubChem CID45053590
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
SMILESCc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)c(C)c1.[Br-]
InChIInChI=1S/C20H18N3O3.BrH/c1-14-6-7-18(15(2)10-14)19-8-9-22(13-21-19)12-20(24)16-4-3-5-17(11-16)23(25)26;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyURDIMMDDLLALSC-UHFFFAOYSA-M
XLogP0.45
TPSA76.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 4619771
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 45046113
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
CID 51056449
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide (CID 45053590) is 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide is Cc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)c(C)c1.[Br-].
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The InChIKey is URDIMMDDLLALSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N3O3.BrH/c1-14-6-7-18(15(2)10-14)19-8-9-22(13-21-19)12-20(24)16-4-3-5-17(11-16)23(25)26;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide has a molecular weight of 428.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide is sourced from PubChem (CID 45053590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).