2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone

C22H16FN2O+ — CID 4205339

IUPAC2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
SMILESO=C(C[n+]1ccc(-c2ccccc2F)nc1)c1cccc2ccccc12
InChIInChI=1S/C22H16FN2O/c23-20-11-4-3-9-19(20)21-12-13-25(15-24-21)14-22(26)18-10-5-7-16-6-1-2-8-17(16)18/h1-13,15H,14H2/q+1
InChIKeyCBJSTPXWIXVNTI-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.21
Rot. Bonds4

About 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone

2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone (PubChem CID 4205339) has the molecular formula C22H16FN2O+ and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
PubChem CID4205339
Molecular FormulaC22H16FN2O+
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone
SMILESO=C(C[n+]1ccc(-c2ccccc2F)nc1)c1cccc2ccccc12
InChIInChI=1S/C22H16FN2O/c23-20-11-4-3-9-19(20)21-12-13-25(15-24-21)14-22(26)18-10-5-7-16-6-1-2-8-17(16)18/h1-13,15H,14H2/q+1
InChIKeyCBJSTPXWIXVNTI-UHFFFAOYSA-N
XLogP4.21
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.21
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

1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958459
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-phenylethanone bromide
CID 51056449
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047097
1-(4-bromophenyl)-2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126958300
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047342
1-(4-bromophenyl)-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958453
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047405
1-naphthalen-1-yl-2-pyrazin-1-ium-1-ylethanone
CID 4142720
1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
CID 4594745
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-(3-methylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone bromide
CID 44723833

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone?
The IUPAC name of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone (CID 4205339) is 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone is O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone?
The InChIKey is CBJSTPXWIXVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN2O/c23-20-11-4-3-9-19(20)21-12-13-25(15-24-21)14-22(26)18-10-5-7-16-6-1-2-8-17(16)18/h1-13,15H,14H2/q+1.
What are the key properties of 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone?
2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone has a molecular weight of 343.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone is sourced from PubChem (CID 4205339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).