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

C21H26N4O3S2 — CID 3837618

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

3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3837618) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3837618
• Molecular Formula: C21H26N4O3S2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)C(=Cc2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C21H26N4O3S2/c1-13(2)12-22-17-15(19(26)24-8-5-7-14(3)18(24)23-17)11-16-20(27)25(21(29)30-16)9-6-10-28-4/h5,7-8,11,13,22H,6,9-10,12H2,1-4H3
• InChIKey: KHCGJWAADJOVRI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	3.31
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 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3837618) is 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)C(=Cc2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is KHCGJWAADJOVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-13(2)12-22-17-15(19(26)24-8-5-7-14(3)18(24)23-17)11-16-20(27)25(21(29)30-16)9-6-10-28-4/h5,7-8,11,13,22H,6,9-10,12H2,1-4H3.

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

3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxypropyl)-5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3837618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).