2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide

C25H26FN5O — CID 50750206

About 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide

2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 50750206) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 50750206
• Molecular Formula: C25H26FN5O
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.21
• IUPAC Name: 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide
• SMILES: Cc1nc2nc(-c3ccc(C(C)(C)C)cc3)nn2c(C)c1CC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H26FN5O/c1-15-21(14-22(32)28-20-12-10-19(26)11-13-20)16(2)31-24(27-15)29-23(30-31)17-6-8-18(9-7-17)25(3,4)5/h6-13H,14H2,1-5H3,(H,28,32)
• InChIKey: ONBYQUCKQSNCLO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide (CID 50750206) is 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide is Cc1nc2nc(-c3ccc(C(C)(C)C)cc3)nn2c(C)c1CC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is ONBYQUCKQSNCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-15-21(14-22(32)28-20-12-10-19(26)11-13-20)16(2)31-24(27-15)29-23(30-31)17-6-8-18(9-7-17)25(3,4)5/h6-13H,14H2,1-5H3,(H,28,32).

What are the key properties of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide?

2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 431.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50750206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).