5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione

C24H26N4O5S — CID 163469821

About 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 163469821) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 163469821
• Molecular Formula: C24H26N4O5S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.16
• IUPAC Name: 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(Oc2cc(N(C)CCOC3=CC=C(CC4SC(=O)NC4=O)CC3)ncn2)cc1
• InChI: InChI=1S/C24H26N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3,5,7-10,14-15,20H,4,6,11-13H2,1-2H3,(H,27,29,30)
• InChIKey: BVQKQLVCBBTTPQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 163469821) is 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Oc2cc(N(C)CCOC3=CC=C(CC4SC(=O)NC4=O)CC3)ncn2)cc1.

What is the InChIKey of 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is BVQKQLVCBBTTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3,5,7-10,14-15,20H,4,6,11-13H2,1-2H3,(H,27,29,30).

What are the key properties of 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 482.56 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163469821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).