2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

C16H11ClN6O2S — CID 108773847

About 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 108773847) has the molecular formula C16H11ClN6O2S and a molecular weight of 386.82 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 108773847
• Molecular Formula: C16H11ClN6O2S
• Molecular Weight: 386.82 g/mol
• Exact Mass: 386.04
• IUPAC Name: 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
• SMILES: Cc1cc(Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)nc(Cl)n1
• InChI: InChI=1S/C16H11ClN6O2S/c1-8-6-11(19-15(17)18-8)20-16-22-21-12(26-16)7-23-13(24)9-4-2-3-5-10(9)14(23)25/h2-6H,7H2,1H3,(H,18,19,20,22)
• InChIKey: KQHYMQAXRBETTL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.82
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (CID 108773847) is 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is Cc1cc(Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)nc(Cl)n1.

What is the InChIKey of 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is KQHYMQAXRBETTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O2S/c1-8-6-11(19-15(17)18-8)20-16-22-21-12(26-16)7-23-13(24)9-4-2-3-5-10(9)14(23)25/h2-6H,7H2,1H3,(H,18,19,20,22).

What are the key properties of 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 386.82 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 108773847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).