5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H24N4O4S2 — CID 3786491

About 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3786491) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3786491
• Molecular Formula: C21H24N4O4S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.12
• IUPAC Name: 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CC2CCCO2)C1=O
• InChI: InChI=1S/C21H24N4O4S2/c1-13-5-6-17-23-18(22-7-9-28-2)15(19(26)24(17)11-13)10-16-20(27)25(21(30)31-16)12-14-4-3-8-29-14/h5-6,10-11,14,22H,3-4,7-9,12H2,1-2H3
• InChIKey: GCKIKDDQUIDULO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3786491) is 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CC2CCCO2)C1=O.

What is the InChIKey of 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GCKIKDDQUIDULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-13-5-6-17-23-18(22-7-9-28-2)15(19(26)24(17)11-13)10-16-20(27)25(21(30)31-16)12-14-4-3-8-29-14/h5-6,10-11,14,22H,3-4,7-9,12H2,1-2H3.

What are the key properties of 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.58 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-methoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3786491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).