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

C24H19ClN6O2S — CID 108773866

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

2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 108773866) has the molecular formula C24H19ClN6O2S and a molecular weight of 490.98 g/mol. Its IUPAC name is 2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 108773866
• Molecular Formula: C24H19ClN6O2S
• Molecular Weight: 490.98 g/mol
• Exact Mass: 490.10
• IUPAC Name: 2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
• SMILES: Cc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)n1
• InChI: InChI=1S/C24H19ClN6O2S/c1-13-19(11-15-7-9-16(25)10-8-15)21(27-14(2)26-13)28-24-30-29-20(34-24)12-31-22(32)17-5-3-4-6-18(17)23(31)33/h3-10H,11-12H2,1-2H3,(H,26,27,28,30)
• InChIKey: NFGFVEOWHBOBAF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.98
LogP ≤ 5	4.73
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-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (CID 108773866) is 2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)n1.

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

The InChIKey is NFGFVEOWHBOBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O2S/c1-13-19(11-15-7-9-16(25)10-8-15)21(27-14(2)26-13)28-24-30-29-20(34-24)12-31-22(32)17-5-3-4-6-18(17)23(31)33/h3-10H,11-12H2,1-2H3,(H,26,27,28,30).

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

2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 490.98 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 108773866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).