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

C24H21FN2O2S — CID 135513459

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
InChIInChI=1S/C24H21FN2O2S/c1-15-11-12-20(30-15)21-16(2)26-23(18-9-6-10-19(25)22(18)28)27(24(21)29)14-13-17-7-4-3-5-8-17/h3-12,28H,13-14H2,1-2H3
InChIKeyFOSZTBOMAKNEAC-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.34
Rot. Bonds5

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

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135513459) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135513459
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
InChIInChI=1S/C24H21FN2O2S/c1-15-11-12-20(30-15)21-16(2)26-23(18-9-6-10-19(25)22(18)28)27(24(21)29)14-13-17-7-4-3-5-8-17/h3-12,28H,13-14H2,1-2H3
InChIKeyFOSZTBOMAKNEAC-UHFFFAOYSA-N
XLogP5.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one (CID 135513459) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one is Cc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is FOSZTBOMAKNEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-15-11-12-20(30-15)21-16(2)26-23(18-9-6-10-19(25)22(18)28)27(24(21)29)14-13-17-7-4-3-5-8-17/h3-12,28H,13-14H2,1-2H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135513459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).