6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one

C29H31N3O5S — CID 139292819

About 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one

6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one (PubChem CID 139292819) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
• PubChem CID: 139292819
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
• SMILES: CCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1[C@@H](CO)c1ccccc1
• InChI: InChI=1S/C29H31N3O5S/c1-3-4-6-13-26-31-28(34)27(29(35)32(26)25(19-33)22-10-7-5-8-11-22)38(36,37)23-16-14-21(15-17-23)24-12-9-18-30-20(24)2/h5,7-12,14-18,25,33-34H,3-4,6,13,19H2,1-2H3/t25-/m0/s1
• InChIKey: SSSQIESDZXHMTG-VWLOTQADSA-N
• XLogP: 4.47
• TPSA: 122.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one?

The IUPAC name of 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one (CID 139292819) is 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one?

The canonical SMILES for 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one is CCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1[C@@H](CO)c1ccccc1.

What is the InChIKey of 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one?

The InChIKey is SSSQIESDZXHMTG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-3-4-6-13-26-31-28(34)27(29(35)32(26)25(19-33)22-10-7-5-8-11-22)38(36,37)23-16-14-21(15-17-23)24-12-9-18-30-20(24)2/h5,7-12,14-18,25,33-34H,3-4,6,13,19H2,1-2H3/t25-/m0/s1.

What are the key properties of 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one?

6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one has a molecular weight of 533.65 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one is sourced from PubChem (CID 139292819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).