5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C27H25FN2O3 — CID 135712746

IUPAC5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCCOc1cccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-3-33-21-12-7-11-20(17-21)24-18(2)29-26(22-13-8-14-23(28)25(22)31)30(27(24)32)16-15-19-9-5-4-6-10-19/h4-14,17,31H,3,15-16H2,1-2H3
InChIKeyZLGAWUKQALWMFT-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.37
Rot. Bonds7

About 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135712746) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135712746
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCCOc1cccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-3-33-21-12-7-11-20(17-21)24-18(2)29-26(22-13-8-14-23(28)25(22)31)30(27(24)32)16-15-19-9-5-4-6-10-19/h4-14,17,31H,3,15-16H2,1-2H3
InChIKeyZLGAWUKQALWMFT-UHFFFAOYSA-N
XLogP5.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 135712746) is 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is CCOc1cccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)c1.
What is the InChIKey of 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is ZLGAWUKQALWMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-3-33-21-12-7-11-20(17-21)24-18(2)29-26(22-13-8-14-23(28)25(22)31)30(27(24)32)16-15-19-9-5-4-6-10-19/h4-14,17,31H,3,15-16H2,1-2H3.
What are the key properties of 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 444.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135712746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).