5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H32N4O2S2 — CID 4060734

About 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4060734) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4060734
• Molecular Formula: C25H32N4O2S2
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.20
• IUPAC Name: 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=Cc2c(N(C)C3CCCCC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C25H32N4O2S2/c1-3-4-5-10-16-29-24(31)20(33-25(29)32)17-19-22(27(2)18-12-7-6-8-13-18)26-21-14-9-11-15-28(21)23(19)30/h9,11,14-15,17-18H,3-8,10,12-13,16H2,1-2H3
• InChIKey: JARHVALDQGSGQH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4060734) is 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2c(N(C)C3CCCCC3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JARHVALDQGSGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-3-4-5-10-16-29-24(31)20(33-25(29)32)17-19-22(27(2)18-12-7-6-8-13-18)26-21-14-9-11-15-28(21)23(19)30/h9,11,14-15,17-18H,3-8,10,12-13,16H2,1-2H3.

What are the key properties of 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.69 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).