2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide

C24H26N6O3 — CID 95920861

About 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 95920861) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• PubChem CID: 95920861
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• SMILES: COc1ccc(C)cc1NC(=O)Cn1nc2cc(C)nc(Nc3ccc(C)c(C)c3)n2c1=O
• InChI: InChI=1S/C24H26N6O3/c1-14-6-9-20(33-5)19(10-14)27-22(31)13-29-24(32)30-21(28-29)12-17(4)25-23(30)26-18-8-7-15(2)16(3)11-18/h6-12H,13H2,1-5H3,(H,25,26)(H,27,31)
• InChIKey: WTUXUBZJHKSZMT-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

The IUPAC name of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 95920861) is 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

The canonical SMILES for 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)Cn1nc2cc(C)nc(Nc3ccc(C)c(C)c3)n2c1=O.

What is the InChIKey of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

The InChIKey is WTUXUBZJHKSZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-14-6-9-20(33-5)19(10-14)27-22(31)13-29-24(32)30-21(28-29)12-17(4)25-23(30)26-18-8-7-15(2)16(3)11-18/h6-12H,13H2,1-5H3,(H,25,26)(H,27,31).

What are the key properties of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 446.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 95920861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).