2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one

C27H26FN3O5S — CID 138697884

About 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one

2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (PubChem CID 138697884) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
• PubChem CID: 138697884
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
• SMILES: CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(=O)n1C(CC)c1ccccc1
• InChI: InChI=1S/C27H26FN3O5S/c1-3-22(19-8-6-5-7-9-19)31-24(17-36-4-2)30-26(32)25(27(31)33)37(34,35)21-13-10-18(11-14-21)20-12-15-23(28)29-16-20/h5-16,22,32H,3-4,17H2,1-2H3
• InChIKey: JYLQWRPHDAFUOB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?

The IUPAC name of 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (CID 138697884) is 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.

What is the SMILES notation for 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?

The canonical SMILES for 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is CCOCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(=O)n1C(CC)c1ccccc1.

What is the InChIKey of 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?

The InChIKey is JYLQWRPHDAFUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-3-22(19-8-6-5-7-9-19)31-24(17-36-4-2)30-26(32)25(27(31)33)37(34,35)21-13-10-18(11-14-21)20-12-15-23(28)29-16-20/h5-16,22,32H,3-4,17H2,1-2H3.

What are the key properties of 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?

2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one has a molecular weight of 523.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is sourced from PubChem (CID 138697884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).