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

C24H21FN2O2S — CID 11697448

IUPAC6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one
SMILESCc1csc(-n2c(C)nc(-c3cccc(F)c3O)c(CCc3ccccc3)c2=O)c1
InChIInChI=1S/C24H21FN2O2S/c1-15-13-21(30-14-15)27-16(2)26-22(18-9-6-10-20(25)23(18)28)19(24(27)29)12-11-17-7-4-3-5-8-17/h3-10,13-14,28H,11-12H2,1-2H3
InChIKeyNTDIUKZZVNJERU-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.21
Rot. Bonds5

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

6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one (PubChem CID 11697448) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one
PubChem CID11697448
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one
SMILESCc1csc(-n2c(C)nc(-c3cccc(F)c3O)c(CCc3ccccc3)c2=O)c1
InChIInChI=1S/C24H21FN2O2S/c1-15-13-21(30-14-15)27-16(2)26-22(18-9-6-10-20(25)23(18)28)19(24(27)29)12-11-17-7-4-3-5-8-17/h3-10,13-14,28H,11-12H2,1-2H3
InChIKeyNTDIUKZZVNJERU-UHFFFAOYSA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one (CID 11697448) is 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one is Cc1csc(-n2c(C)nc(-c3cccc(F)c3O)c(CCc3ccccc3)c2=O)c1.
What is the InChIKey of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is NTDIUKZZVNJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-15-13-21(30-14-15)27-16(2)26-22(18-9-6-10-20(25)23(18)28)19(24(27)29)12-11-17-7-4-3-5-8-17/h3-10,13-14,28H,11-12H2,1-2H3.
What are the key properties of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one?
6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3-(4-methylthiophen-2-yl)-5-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 11697448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).