4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H22F3N5O2S — CID 155091723

About 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 155091723) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 155091723
• Molecular Formula: C24H22F3N5O2S
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.14
• IUPAC Name: 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCc1cc(=O)n2cc(N3C(S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(C)c2n1
• InChI: InChI=1S/C24H22F3N5O2S/c1-5-15-9-19(33)30-12-17(8-13(2)20(30)29-15)32-22(35)31(21(34)23(32,3)4)16-7-6-14(11-28)18(10-16)24(25,26)27/h6-10,12,22,35H,5H2,1-4H3
• InChIKey: SMHURKLQLJXVKT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 81.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 155091723) is 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCc1cc(=O)n2cc(N3C(S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(C)c2n1.

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

The InChIKey is SMHURKLQLJXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-5-15-9-19(33)30-12-17(8-13(2)20(30)29-15)32-22(35)31(21(34)23(32,3)4)16-7-6-14(11-28)18(10-16)24(25,26)27/h6-10,12,22,35H,5H2,1-4H3.

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

4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 501.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-ethyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155091723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).