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

C20H24N4O2S2 — CID 4678339

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

5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4678339) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4678339
• Molecular Formula: C20H24N4O2S2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.13
• IUPAC Name: 5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(C(C)C)C3=O)c(NCC(C)C)nc12
• InChI: InChI=1S/C20H24N4O2S2/c1-11(2)10-21-16-14(9-15-19(26)24(12(3)4)20(27)28-15)18(25)23-8-6-7-13(5)17(23)22-16/h6-9,11-12,21H,10H2,1-5H3
• InChIKey: FTLXXJUDYIBHAX-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4678339) is 5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(C(C)C)C3=O)c(NCC(C)C)nc12.

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

The InChIKey is FTLXXJUDYIBHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-11(2)10-21-16-14(9-15-19(26)24(12(3)4)20(27)28-15)18(25)23-8-6-7-13(5)17(23)22-16/h6-9,11-12,21H,10H2,1-5H3.

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

5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.57 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4678339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).