2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C27H27F2N5O3S — CID 154932965

About 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 154932965) has the molecular formula C27H27F2N5O3S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• PubChem CID: 154932965
• Molecular Formula: C27H27F2N5O3S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• SMILES: CCCOc1c(CC)nc2ccc(N3C(=S)N(c4ccc(C#N)c(C(C)(F)F)c4)C(=O)C3(C)C)cn2c1=O
• InChI: InChI=1S/C27H27F2N5O3S/c1-6-12-37-22-20(7-2)31-21-11-10-18(15-32(21)23(22)35)34-25(38)33(24(36)26(34,3)4)17-9-8-16(14-30)19(13-17)27(5,28)29/h8-11,13,15H,6-7,12H2,1-5H3
• InChIKey: UNYUWKHAWPFGBI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 90.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The IUPAC name of 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 154932965) is 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

What is the SMILES notation for 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The canonical SMILES for 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is CCCOc1c(CC)nc2ccc(N3C(=S)N(c4ccc(C#N)c(C(C)(F)F)c4)C(=O)C3(C)C)cn2c1=O.

What is the InChIKey of 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The InChIKey is UNYUWKHAWPFGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3S/c1-6-12-37-22-20(7-2)31-21-11-10-18(15-32(21)23(22)35)34-25(38)33(24(36)26(34,3)4)17-9-8-16(14-30)19(13-17)27(5,28)29/h8-11,13,15H,6-7,12H2,1-5H3.

What are the key properties of 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 539.61 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-4-[3-(2-ethyl-4-oxo-3-propoxypyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 154932965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).