2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

C22H16BrClN2O — CID 45047342

IUPAC2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESO=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H16ClN2O.BrH/c23-18-8-3-7-17(13-18)21-11-12-25(15-24-21)14-22(26)20-10-4-6-16-5-1-2-9-19(16)20;/h1-13,15H,14H2;1H/q+1;/p-1
InChIKeyLJHQDUPLTADBJO-UHFFFAOYSA-M
MW439.74 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide

2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (PubChem CID 45047342) has the molecular formula C22H16BrClN2O and a molecular weight of 439.74 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
PubChem CID45047342
Molecular FormulaC22H16BrClN2O
Molecular Weight439.74 g/mol
Exact Mass438.01
IUPAC Name2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESO=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H16ClN2O.BrH/c23-18-8-3-7-17(13-18)21-11-12-25(15-24-21)14-22(26)20-10-4-6-16-5-1-2-9-19(16)20;/h1-13,15H,14H2;1H/q+1;/p-1
InChIKeyLJHQDUPLTADBJO-UHFFFAOYSA-M
XLogP1.73
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 51.73
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 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The IUPAC name of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (CID 45047342) is 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The canonical SMILES for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1cccc2ccccc12.[Br-].
What is the InChIKey of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The InChIKey is LJHQDUPLTADBJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16ClN2O.BrH/c23-18-8-3-7-17(13-18)21-11-12-25(15-24-21)14-22(26)20-10-4-6-16-5-1-2-9-19(16)20;/h1-13,15H,14H2;1H/q+1;/p-1.
What are the key properties of 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide has a molecular weight of 439.74 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is sourced from PubChem (CID 45047342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).