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

C22H24N6O3S2 — CID 3722492

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

5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3722492) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3722492
• Molecular Formula: C22H24N6O3S2
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.14
• IUPAC Name: 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C22H24N6O3S2/c1-15-5-3-9-27-19(15)25-18(24-6-4-8-26-10-7-23-14-26)16(20(27)29)13-17-21(30)28(11-12-31-2)22(32)33-17/h3,5,7,9-10,13-14,24H,4,6,8,11-12H2,1-2H3
• InChIKey: GDWKQCSOCFVBFD-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3722492) is 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is GDWKQCSOCFVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-15-5-3-9-27-19(15)25-18(24-6-4-8-26-10-7-23-14-26)16(20(27)29)13-17-21(30)28(11-12-31-2)22(32)33-17/h3,5,7,9-10,13-14,24H,4,6,8,11-12H2,1-2H3.

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

5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.61 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3722492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).