5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H34N4O3S2 — CID 3401937

About 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3401937) has the molecular formula C25H34N4O3S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3401937
• Molecular Formula: C25H34N4O3S2
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.21
• IUPAC Name: 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)C(=Cc2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C25H34N4O3S2/c1-4-6-7-8-9-14-29-24(31)20(34-25(29)33)17-19-21(26-13-11-16-32-5-2)27-22-18(3)12-10-15-28(22)23(19)30/h10,12,15,17,26H,4-9,11,13-14,16H2,1-3H3
• InChIKey: OILFHXZKTJSRPT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3401937) is 5-[[2-(3-ethoxypropylamino)-9-methyl-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-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)C(=Cc2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OILFHXZKTJSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S2/c1-4-6-7-8-9-14-29-24(31)20(34-25(29)33)17-19-21(26-13-11-16-32-5-2)27-22-18(3)12-10-15-28(22)23(19)30/h10,12,15,17,26H,4-9,11,13-14,16H2,1-3H3.

What are the key properties of 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 502.71 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3401937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).