(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H25N9O2S — CID 118339492

About (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339492) has the molecular formula C21H25N9O2S and a molecular weight of 467.56 g/mol. Its IUPAC name is (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 118339492
• Molecular Formula: C21H25N9O2S
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.19
• IUPAC Name: (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN1CCN(c2cc(/C=C3\SC(=O)NC3=O)nc(N3CCN(c4ncccn4)CC3)n2)CC1
• InChI: InChI=1S/C21H25N9O2S/c1-27-5-7-28(8-6-27)17-14-15(13-16-18(31)26-21(32)33-16)24-20(25-17)30-11-9-29(10-12-30)19-22-3-2-4-23-19/h2-4,13-14H,5-12H2,1H3,(H,26,31,32)/b16-13-
• InChIKey: JTBRHHXNYUSAGW-SSZFMOIBSA-N
• XLogP: 0.67
• TPSA: 110.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339492) is (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCN(c2cc(/C=C3\SC(=O)NC3=O)nc(N3CCN(c4ncccn4)CC3)n2)CC1.

What is the InChIKey of (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JTBRHHXNYUSAGW-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H25N9O2S/c1-27-5-7-28(8-6-27)17-14-15(13-16-18(31)26-21(32)33-16)24-20(25-17)30-11-9-29(10-12-30)19-22-3-2-4-23-19/h2-4,13-14H,5-12H2,1H3,(H,26,31,32)/b16-13-.

What are the key properties of (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 467.56 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).