2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one

C24H17F2N3O4 — CID 142695969

IUPAC2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)nc(-c2cccc(F)c2O)n1CCc1cccc(F)c1
InChIInChI=1S/C24H17F2N3O4/c25-17-6-1-4-15(12-17)10-11-28-22(30)14-21(16-5-2-7-18(13-16)29(32)33)27-24(28)19-8-3-9-20(26)23(19)31/h1-9,12-14,31H,10-11H2
InChIKeyFSWDNGGLFHWDCC-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.71
Rot. Bonds6

About 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one

2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one (PubChem CID 142695969) has the molecular formula C24H17F2N3O4 and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one
PubChem CID142695969
Molecular FormulaC24H17F2N3O4
Molecular Weight449.41 g/mol
Exact Mass449.12
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)nc(-c2cccc(F)c2O)n1CCc1cccc(F)c1
InChIInChI=1S/C24H17F2N3O4/c25-17-6-1-4-15(12-17)10-11-28-22(30)14-21(16-5-2-7-18(13-16)29(32)33)27-24(28)19-8-3-9-20(26)23(19)31/h1-9,12-14,31H,10-11H2
InChIKeyFSWDNGGLFHWDCC-UHFFFAOYSA-N
XLogP4.71
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one (CID 142695969) is 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)nc(-c2cccc(F)c2O)n1CCc1cccc(F)c1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one?
The InChIKey is FSWDNGGLFHWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4/c25-17-6-1-4-15(12-17)10-11-28-22(30)14-21(16-5-2-7-18(13-16)29(32)33)27-24(28)19-8-3-9-20(26)23(19)31/h1-9,12-14,31H,10-11H2.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one has a molecular weight of 449.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrophenyl)pyrimidin-4-one is sourced from PubChem (CID 142695969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).