3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C28H26F3N3O6S — CID 138697454

About 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138697454) has the molecular formula C28H26F3N3O6S and a molecular weight of 589.59 g/mol. Its IUPAC name is 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
• PubChem CID: 138697454
• Molecular Formula: C28H26F3N3O6S
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.15
• IUPAC Name: 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
• SMILES: CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H26F3N3O6S/c1-4-40-15-24-33-27(35)25(28(36)34(24)23(14-39-3)18-11-19(29)13-20(30)12-18)41(37,38)21-7-5-17(6-8-21)22-9-10-32-26(31)16(22)2/h5-13,23,35H,4,14-15H2,1-3H3/t23-/m0/s1
• InChIKey: YDHRVIDUZUOOEX-QHCPKHFHSA-N
• XLogP: 4.34
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The IUPAC name of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138697454) is 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

What is the SMILES notation for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The canonical SMILES for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](COC)c1cc(F)cc(F)c1.

What is the InChIKey of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The InChIKey is YDHRVIDUZUOOEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26F3N3O6S/c1-4-40-15-24-33-27(35)25(28(36)34(24)23(14-39-3)18-11-19(29)13-20(30)12-18)41(37,38)21-7-5-17(6-8-21)22-9-10-32-26(31)16(22)2/h5-13,23,35H,4,14-15H2,1-3H3/t23-/m0/s1.

What are the key properties of 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 589.59 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-2-(ethoxymethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).