2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide

C27H31N5O — CID 50749964

About 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide

2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 50749964) has the molecular formula C27H31N5O and a molecular weight of 441.58 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-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 50749964
• Molecular Formula: C27H31N5O
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.25
• IUPAC Name: 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cc2c(C)nc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2C)c1C
• InChI: InChI=1S/C27H31N5O/c1-16-9-8-10-23(17(16)2)29-24(33)15-22-18(3)28-26-30-25(31-32(26)19(22)4)20-11-13-21(14-12-20)27(5,6)7/h8-14H,15H2,1-7H3,(H,29,33)
• InChIKey: WMMUEYZYHDDNTP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.50
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-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide (CID 50749964) is 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)Cc2c(C)nc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2C)c1C.

What is the InChIKey of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is WMMUEYZYHDDNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-16-9-8-10-23(17(16)2)29-24(33)15-22-18(3)28-26-30-25(31-32(26)19(22)4)20-11-13-21(14-12-20)27(5,6)7/h8-14H,15H2,1-7H3,(H,29,33).

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-(2,3-dimethylphenyl)acetamide?

2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 441.58 g/mol, XLogP of 5.50, 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-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 50749964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).