4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H19F4N5O4S — CID 147258474

About 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 147258474) has the molecular formula C24H19F4N5O4S and a molecular weight of 549.51 g/mol. Its IUPAC name is 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 147258474
• Molecular Formula: C24H19F4N5O4S
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.11
• IUPAC Name: 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COCCOc1cc(=O)n2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1
• InChI: InChI=1S/C24H19F4N5O4S/c1-23(2)21(35)32(14-5-4-13(11-29)16(8-14)24(26,27)28)22(38)33(23)15-9-17(25)20-30-18(37-7-6-36-3)10-19(34)31(20)12-15/h4-5,8-10,12H,6-7H2,1-3H3
• InChIKey: COCFFORKKVNWNA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 147258474) is 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COCCOc1cc(=O)n2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1.

What is the InChIKey of 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is COCFFORKKVNWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O4S/c1-23(2)21(35)32(14-5-4-13(11-29)16(8-14)24(26,27)28)22(38)33(23)15-9-17(25)20-30-18(37-7-6-36-3)10-19(34)31(20)12-15/h4-5,8-10,12H,6-7H2,1-3H3.

What are the key properties of 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 549.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 147258474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).