3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C42H31ClF4N12O4S2 — CID 158707139

About 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one

3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 158707139) has the molecular formula C42H31ClF4N12O4S2 and a molecular weight of 943.37 g/mol. Its IUPAC name is 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 158707139
• Molecular Formula: C42H31ClF4N12O4S2
• Molecular Weight: 943.37 g/mol
• Exact Mass: 942.17
• IUPAC Name: 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: CCc1cc(=O)n2cc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C3(C)C)cc(F)c2n1.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(C(F)F)cc(=O)n4c3)C2=S)cc1C
• InChI: InChI=1S/C21H16ClFN6O2S.C21H15F3N6O2S/c1-4-11-5-17(30)27-10-13(7-15(23)18(27)26-11)29-20(32)28(19(31)21(29,2)3)12-6-14(22)16(8-24)25-9-12;1-10-5-11(8-26-17(10)25-4)29-19(32)21(2,3)30(20(29)33)12-6-13(22)18-27-14(16(23)24)7-15(31)28(18)9-12/h5-7,9-10H,4H2,1-3H3;5-9,16H,1-3H3
• InChIKey: IIGDSAGLGKTGGY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 169.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.37
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 158707139) is 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one is CCc1cc(=O)n2cc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C3(C)C)cc(F)c2n1.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(C(F)F)cc(=O)n4c3)C2=S)cc1C.

What is the InChIKey of 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is IIGDSAGLGKTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O2S.C21H15F3N6O2S/c1-4-11-5-17(30)27-10-13(7-15(23)18(27)26-11)29-20(32)28(19(31)21(29,2)3)12-6-14(22)16(8-24)25-9-12;1-10-5-11(8-26-17(10)25-4)29-19(32)21(2,3)30(20(29)33)12-6-13(22)18-27-14(16(23)24)7-15(31)28(18)9-12/h5-7,9-10H,4H2,1-3H3;5-9,16H,1-3H3.

What are the key properties of 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 943.37 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158707139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).