3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H26N4O3S2 — CID 3766816

About 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3766816) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3766816
• Molecular Formula: C25H26N4O3S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.14
• IUPAC Name: 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(C)N1C(=O)C(=Cc2c(NCC(O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C25H26N4O3S2/c1-4-16(3)29-24(32)20(34-25(29)33)13-18-21(26-14-19(30)17-10-6-5-7-11-17)27-22-15(2)9-8-12-28(22)23(18)31/h5-13,16,19,26,30H,4,14H2,1-3H3
• InChIKey: HJDIOPIPAGEURW-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3766816) is 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)C(=Cc2c(NCC(O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is HJDIOPIPAGEURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-4-16(3)29-24(32)20(34-25(29)33)13-18-21(26-14-19(30)17-10-6-5-7-11-17)27-22-15(2)9-8-12-28(22)23(18)31/h5-13,16,19,26,30H,4,14H2,1-3H3.

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

3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 494.64 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3766816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).