3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C30H30FN3O6S — CID 138697645

About 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138697645) has the molecular formula C30H30FN3O6S and a molecular weight of 579.65 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
• PubChem CID: 138697645
• Molecular Formula: C30H30FN3O6S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.18
• IUPAC Name: 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1C(CC)c1cccc2c1OCO2
• InChI: InChI=1S/C30H30FN3O6S/c1-4-6-10-26-33-29(35)28(30(36)34(26)23(5-2)22-8-7-9-24-27(22)40-17-39-24)41(37,38)20-13-11-19(12-14-20)21-15-16-25(31)32-18(21)3/h7-9,11-16,23,35H,4-6,10,17H2,1-3H3
• InChIKey: PYANKWGGHYTOAA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	5.36
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-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The IUPAC name of 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138697645) is 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

What is the SMILES notation for 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The canonical SMILES for 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1C(CC)c1cccc2c1OCO2.

What is the InChIKey of 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The InChIKey is PYANKWGGHYTOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O6S/c1-4-6-10-26-33-29(35)28(30(36)34(26)23(5-2)22-8-7-9-24-27(22)40-17-39-24)41(37,38)20-13-11-19(12-14-20)21-15-16-25(31)32-18(21)3/h7-9,11-16,23,35H,4-6,10,17H2,1-3H3.

What are the key properties of 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 579.65 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,3-benzodioxol-4-yl)propyl]-2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).