5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one

C29H30FN3O5S — CID 138698150

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

5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 138698150) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
• PubChem CID: 138698150
• Molecular Formula: C29H30FN3O5S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.19
• IUPAC Name: 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
• SMILES: CC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c1=O
• InChI: InChI=1S/C29H30FN3O5S/c1-5-24(21-9-7-6-8-10-21)33-25(17-38-18(2)3)32-28(34)26(29(33)35)39(36,37)22-13-11-20(12-14-22)23-15-16-31-27(30)19(23)4/h6-16,18,24,34H,5,17H2,1-4H3/t24-/m0/s1
• InChIKey: QJOANRLLXZEZCH-DEOSSOPVSA-N
• XLogP: 5.22
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.22
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 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?

The IUPAC name of 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 138698150) is 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one.

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

The canonical SMILES for 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one is CC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c1=O.

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

The InChIKey is QJOANRLLXZEZCH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-5-24(21-9-7-6-8-10-21)33-25(17-38-18(2)3)32-28(34)26(29(33)35)39(36,37)22-13-11-20(12-14-22)23-15-16-31-27(30)19(23)4/h6-16,18,24,34H,5,17H2,1-4H3/t24-/m0/s1.

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

5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 551.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 138698150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).