5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H34N4O2S2 — CID 3779204

About 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3779204) has the molecular formula C25H34N4O2S2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3779204
• Molecular Formula: C25H34N4O2S2
• Molecular Weight: 486.71 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)C(=Cc2c(N(CCC)CCC)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C25H34N4O2S2/c1-4-7-8-9-11-17-29-24(31)20(33-25(29)32)18-19-22(27(14-5-2)15-6-3)26-21-13-10-12-16-28(21)23(19)30/h10,12-13,16,18H,4-9,11,14-15,17H2,1-3H3
• InChIKey: VSPVFDQZGCDLHK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	5.49
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-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3779204) is 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)C(=Cc2c(N(CCC)CCC)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is VSPVFDQZGCDLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S2/c1-4-7-8-9-11-17-29-24(31)20(33-25(29)32)18-19-22(27(14-5-2)15-6-3)26-21-13-10-12-16-28(21)23(19)30/h10,12-13,16,18H,4-9,11,14-15,17H2,1-3H3.

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

5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.71 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3779204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).