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

C27H21FN4O2S — CID 135930354

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

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one (PubChem CID 135930354) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
• PubChem CID: 135930354
• Molecular Formula: C27H21FN4O2S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.14
• IUPAC Name: 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
• SMILES: Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2cncnc2)s1
• InChI: InChI=1S/C27H21FN4O2S/c1-17-24(23-11-10-22(35-23)19-14-29-16-30-15-19)27(34)32(13-12-18-6-3-2-4-7-18)26(31-17)20-8-5-9-21(28)25(20)33/h2-11,14-16,33H,12-13H2,1H3
• InChIKey: HJKPIVIHHYHWBH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?

The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one (CID 135930354) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one.

What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?

The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2cncnc2)s1.

What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?

The InChIKey is HJKPIVIHHYHWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-17-24(23-11-10-22(35-23)19-14-29-16-30-15-19)27(34)32(13-12-18-6-3-2-4-7-18)26(31-17)20-8-5-9-21(28)25(20)33/h2-11,14-16,33H,12-13H2,1H3.

What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one has a molecular weight of 484.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one is sourced from PubChem (CID 135930354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).