5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H22N4O4S — CID 10310499

About 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10310499) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10310499
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc(Oc2ccccc2)ncn1
• InChI: InChI=1S/C23H22N4O4S/c1-27(20-14-21(25-15-24-20)31-18-5-3-2-4-6-18)11-12-30-17-9-7-16(8-10-17)13-19-22(28)26-23(29)32-19/h2-10,14-15,19H,11-13H2,1H3,(H,26,28,29)
• InChIKey: GDVOOKQIIYBUIM-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10310499) is 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc(Oc2ccccc2)ncn1.

What is the InChIKey of 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is GDVOOKQIIYBUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-27(20-14-21(25-15-24-20)31-18-5-3-2-4-6-18)11-12-30-17-9-7-16(8-10-17)13-19-22(28)26-23(29)32-19/h2-10,14-15,19H,11-13H2,1H3,(H,26,28,29).

What are the key properties of 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.52 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10310499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).