2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

C19H16N3O4+ — CID 51056440

IUPAC2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)cc1
InChIInChI=1S/C19H16N3O4/c1-26-17-7-5-14(6-8-17)18-9-10-21(13-20-18)12-19(23)15-3-2-4-16(11-15)22(24)25/h2-11,13H,12H2,1H3/q+1
InChIKeyYNKQRKWPMLPQEL-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.84
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (PubChem CID 51056440) has the molecular formula C19H16N3O4+ and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
PubChem CID51056440
Molecular FormulaC19H16N3O4+
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)cc1
InChIInChI=1S/C19H16N3O4/c1-26-17-7-5-14(6-8-17)18-9-10-21(13-20-18)12-19(23)15-3-2-4-16(11-15)22(24)25/h2-11,13H,12H2,1H3/q+1
InChIKeyYNKQRKWPMLPQEL-UHFFFAOYSA-N
XLogP2.84
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 45053590
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
CID 122262274
1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (CID 51056440) is 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is COc1ccc(-c2cc[n+](CC(=O)c3cccc([N+](=O)[O-])c3)cn2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The InChIKey is YNKQRKWPMLPQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3O4/c1-26-17-7-5-14(6-8-17)18-9-10-21(13-20-18)12-19(23)15-3-2-4-16(11-15)22(24)25/h2-11,13H,12H2,1H3/q+1.
What are the key properties of 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone has a molecular weight of 350.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 51056440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).