1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide

C18H16BrN2O+ — CID 126960582

IUPAC1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1
InChIInChI=1S/C18H15N2O.BrH/c21-18(16-9-5-2-6-10-16)13-20-12-11-17(19-14-20)15-7-3-1-4-8-15;/h1-12,14H,13H2;1H/q+1;
InChIKeyHRWTUEGOLKUMIL-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.50
Rot. Bonds4

About 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide

1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126960582) has the molecular formula C18H16BrN2O+ and a molecular weight of 356.24 g/mol. Its IUPAC name is 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126960582
Molecular FormulaC18H16BrN2O+
Molecular Weight356.24 g/mol
Exact Mass355.04
IUPAC Name1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1
InChIInChI=1S/C18H15N2O.BrH/c21-18(16-9-5-2-6-10-16)13-20-12-11-17(19-14-20)15-7-3-1-4-8-15;/h1-12,14H,13H2;1H/q+1;
InChIKeyHRWTUEGOLKUMIL-UHFFFAOYSA-N
XLogP3.50
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide (CID 126960582) is 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide is Br.O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is HRWTUEGOLKUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2O.BrH/c21-18(16-9-5-2-6-10-16)13-20-12-11-17(19-14-20)15-7-3-1-4-8-15;/h1-12,14H,13H2;1H/q+1;.
What are the key properties of 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide?
1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 356.24 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126960582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).