2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

C23H30N6O2S — CID 22422879

About 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 22422879) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 22422879
• Molecular Formula: C23H30N6O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.22
• IUPAC Name: 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCN3CCOCC3)nn2c1C
• InChI: InChI=1S/C23H30N6O2S/c1-16-6-4-5-7-19(16)14-20-17(2)25-22-26-23(27-29(22)18(20)3)32-15-21(30)24-8-9-28-10-12-31-13-11-28/h4-7H,8-15H2,1-3H3,(H,24,30)
• InChIKey: SEGFLXQYHVPAPA-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 22422879) is 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCN3CCOCC3)nn2c1C.

What is the InChIKey of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is SEGFLXQYHVPAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-16-6-4-5-7-19(16)14-20-17(2)25-22-26-23(27-29(22)18(20)3)32-15-21(30)24-8-9-28-10-12-31-13-11-28/h4-7H,8-15H2,1-3H3,(H,24,30).

What are the key properties of 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?

2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 454.60 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 22422879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).