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

C21H26N4O3S2 — CID 5131160

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

5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5131160) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5131160
• Molecular Formula: C21H26N4O3S2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.14
• IUPAC Name: 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC(CO)Nc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(CC(C)C)C1=O
• InChI: InChI=1S/C21H26N4O3S2/c1-5-14(11-26)22-17-15(19(27)24-8-6-7-13(4)18(24)23-17)9-16-20(28)25(10-12(2)3)21(29)30-16/h6-9,12,14,22,26H,5,10-11H2,1-4H3
• InChIKey: UFFFNVSSDRWPII-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	3.04
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 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5131160) is 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(CO)Nc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(CC(C)C)C1=O.

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

The InChIKey is UFFFNVSSDRWPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-5-14(11-26)22-17-15(19(27)24-8-6-7-13(4)18(24)23-17)9-16-20(28)25(10-12(2)3)21(29)30-16/h6-9,12,14,22,26H,5,10-11H2,1-4H3.

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

5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5131160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).