1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide

C12H11BrN2O — CID 57423172

IUPAC1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1cccnc1)c1ccccc1.[Br-]
InChIInChI=1S/C12H11N2O.BrH/c15-12(11-5-2-1-3-6-11)9-14-8-4-7-13-10-14;/h1-8,10H,9H2;1H/q+1;/p-1
InChIKeyMEJNGZQGWRSGBH-UHFFFAOYSA-M
MW279.14 g/mol
LogP-1.74
Rot. Bonds3

About 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide

1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide (PubChem CID 57423172) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
PubChem CID57423172
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1cccnc1)c1ccccc1.[Br-]
InChIInChI=1S/C12H11N2O.BrH/c15-12(11-5-2-1-3-6-11)9-14-8-4-7-13-10-14;/h1-8,10H,9H2;1H/q+1;/p-1
InChIKeyMEJNGZQGWRSGBH-UHFFFAOYSA-M
XLogP-1.74
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 5-1.74
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

tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
CID 87377730
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
CID 51056449
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone chloride
CID 135896181
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide (CID 57423172) is 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide is O=C(C[n+]1cccnc1)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide?
The InChIKey is MEJNGZQGWRSGBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N2O.BrH/c15-12(11-5-2-1-3-6-11)9-14-8-4-7-13-10-14;/h1-8,10H,9H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide?
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide has a molecular weight of 279.14 g/mol, XLogP of -1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 57423172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).