3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C16H21N5O2S — CID 76756753

About 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76756753) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76756753
• Molecular Formula: C16H21N5O2S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.14
• IUPAC Name: 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1
• InChI: InChI=1S/C16H21N5O2S/c1-11(2)20-6-8-21(9-7-20)15-17-5-4-12(18-15)10-13-14(22)19(3)16(23)24-13/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: SYJKDLCMGCVPFZ-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 69.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76756753) is 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)N1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1.

What is the InChIKey of 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SYJKDLCMGCVPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(2)20-6-8-21(9-7-20)15-17-5-4-12(18-15)10-13-14(22)19(3)16(23)24-13/h4-5,10-11H,6-9H2,1-3H3.

What are the key properties of 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 347.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76756753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).