About 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135873162) has the molecular formula C27H22FN3O3S2
and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one |
|---|
| PubChem CID | 135873162 |
|---|
| Molecular Formula | C27H22FN3O3S2 |
|---|
| Molecular Weight | 519.62 g/mol |
|---|
| Exact Mass | 519.11 |
|---|
| IUPAC Name | 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one |
|---|
| SMILES | Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ncc(CO)s2)s1 |
|---|
| InChI | InChI=1S/C27H22FN3O3S2/c1-16-23(21-10-11-22(36-21)26-29-14-18(15-32)35-26)27(34)31(13-12-17-6-3-2-4-7-17)25(30-16)19-8-5-9-20(28)24(19)33/h2-11,14,32-33H,12-13,15H2,1H3 |
|---|
| InChIKey | PUVGVVFOZDHWMH-UHFFFAOYSA-N |
|---|
| XLogP | 5.65 |
|---|
| TPSA | 88.24 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 519.62 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 135873162) is 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ncc(CO)s2)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is PUVGVVFOZDHWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S2/c1-16-23(21-10-11-22(36-21)26-29-14-18(15-32)35-26)27(34)31(13-12-17-6-3-2-4-7-17)25(30-16)19-8-5-9-20(28)24(19)33/h2-11,14,32-33H,12-13,15H2,1H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 519.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-5-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135873162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).