4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione

C26H26N4O4S — CID 67024026

About 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione

4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 67024026) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione
• PubChem CID: 67024026
• Molecular Formula: C26H26N4O4S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.17
• IUPAC Name: 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione
• SMILES: CC(C)c1ccc(Oc2ccnc(N(C)CCOc3ccc(C=C4NC(=O)SC4=O)cc3)n2)cc1
• InChI: InChI=1S/C26H26N4O4S/c1-17(2)19-6-10-21(11-7-19)34-23-12-13-27-25(29-23)30(3)14-15-33-20-8-4-18(5-9-20)16-22-24(31)35-26(32)28-22/h4-13,16-17H,14-15H2,1-3H3,(H,28,32)
• InChIKey: QUMFUAHGYJIPII-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione?

The IUPAC name of 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione (CID 67024026) is 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione.

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

The canonical SMILES for 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione is CC(C)c1ccc(Oc2ccnc(N(C)CCOc3ccc(C=C4NC(=O)SC4=O)cc3)n2)cc1.

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

The InChIKey is QUMFUAHGYJIPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17(2)19-6-10-21(11-7-19)34-23-12-13-27-25(29-23)30(3)14-15-33-20-8-4-18(5-9-20)16-22-24(31)35-26(32)28-22/h4-13,16-17H,14-15H2,1-3H3,(H,28,32).

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

4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 490.59 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[methyl-[4-(4-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67024026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).