5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate

C46H40F5N11O7S2 — CID 159095974

About 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate

5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate (PubChem CID 159095974) has the molecular formula C46H40F5N11O7S2 and a molecular weight of 1018.02 g/mol. Its IUPAC name is 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate
• PubChem CID: 159095974
• Molecular Formula: C46H40F5N11O7S2
• Molecular Weight: 1018.02 g/mol
• Exact Mass: 1017.25
• IUPAC Name: 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate
• SMILES: CCOc1cc(=O)n2cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1.COCc1cc(=O)n2cc(NC(C)(C)C(=O)OC)cc(F)c2n1.[C-]#[N+]c1ccc(N=C=S)cc1C
• InChI: InChI=1S/C22H16F4N6O3S.C15H18FN3O4.C9H6N2S/c1-4-35-16-7-17(33)30-10-12(6-14(23)18(30)29-16)32-20(36)31(19(34)21(32,2)3)11-5-13(22(24,25)26)15(8-27)28-9-11;1-15(2,14(21)23-4)18-9-5-11(16)13-17-10(8-22-3)6-12(20)19(13)7-9;1-7-5-8(11-6-12)3-4-9(7)10-2/h5-7,9-10H,4H2,1-3H3;5-7,18H,8H2,1-4H3;3-5H,1H3
• InChIKey: KCRCUDOMRQGFHH-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 202.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.02
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate?

The IUPAC name of 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate (CID 159095974) is 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate.

What is the SMILES notation for 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate?

The canonical SMILES for 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate is CCOc1cc(=O)n2cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1.COCc1cc(=O)n2cc(NC(C)(C)C(=O)OC)cc(F)c2n1.[C-]#[N+]c1ccc(N=C=S)cc1C.

What is the InChIKey of 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate?

The InChIKey is KCRCUDOMRQGFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O3S.C15H18FN3O4.C9H6N2S/c1-4-35-16-7-17(33)30-10-12(6-14(23)18(30)29-16)32-20(36)31(19(34)21(32,2)3)11-5-13(22(24,25)26)15(8-27)28-9-11;1-15(2,14(21)23-4)18-9-5-11(16)13-17-10(8-22-3)6-12(20)19(13)7-9;1-7-5-8(11-6-12)3-4-9(7)10-2/h5-7,9-10H,4H2,1-3H3;5-7,18H,8H2,1-4H3;3-5H,1H3.

What are the key properties of 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate?

5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate has a molecular weight of 1018.02 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[9-fluoro-2-(methoxymethyl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]amino]-2-methylpropanoate is sourced from PubChem (CID 159095974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).