8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one

C29H31F2N3O3S — CID 123243582

About 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one

8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one (PubChem CID 123243582) has the molecular formula C29H31F2N3O3S and a molecular weight of 539.65 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

• Compound Name: 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one
• PubChem CID: 123243582
• Molecular Formula: C29H31F2N3O3S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one
• SMILES: CCCCC(CCC)C(=O)S(=O)c1ccc(-c2cc(=O)n3c(n2)CC(c2ccc(F)cc2F)C(C)=N3)cc1
• InChI: InChI=1S/C29H31F2N3O3S/c1-4-6-8-20(7-5-2)29(36)38(37)22-12-9-19(10-13-22)26-17-28(35)34-27(32-26)16-24(18(3)33-34)23-14-11-21(30)15-25(23)31/h9-15,17,20,24H,4-8,16H2,1-3H3
• InChIKey: KEKVEGWEFNAEOA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 81.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one?

The IUPAC name of 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one (CID 123243582) is 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one.

What is the SMILES notation for 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one?

The canonical SMILES for 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one is CCCCC(CCC)C(=O)S(=O)c1ccc(-c2cc(=O)n3c(n2)CC(c2ccc(F)cc2F)C(C)=N3)cc1.

What is the InChIKey of 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one?

The InChIKey is KEKVEGWEFNAEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O3S/c1-4-6-8-20(7-5-2)29(36)38(37)22-12-9-19(10-13-22)26-17-28(35)34-27(32-26)16-24(18(3)33-34)23-14-11-21(30)15-25(23)31/h9-15,17,20,24H,4-8,16H2,1-3H3.

What are the key properties of 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one?

8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one has a molecular weight of 539.65 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 123243582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).