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

C23H24N6O3 — CID 53201327

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

2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 53201327) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 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-(3-methoxyphenyl)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-(3-methoxyphenyl)acetamide
• PubChem CID: 53201327
• Molecular Formula: C23H24N6O3
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.19
• IUPAC Name: 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(C)c(C)c4)n3c2=O)c1
• InChI: InChI=1S/C23H24N6O3/c1-14-8-9-18(10-15(14)2)26-22-24-16(3)11-20-27-28(23(31)29(20)22)13-21(30)25-17-6-5-7-19(12-17)32-4/h5-12H,13H2,1-4H3,(H,24,26)(H,25,30)
• InChIKey: CVKZCMPFKXGEBD-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	3.21
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-(3-methoxyphenyl)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-(3-methoxyphenyl)acetamide (CID 53201327) is 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(C)c(C)c4)n3c2=O)c1.

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-(3-methoxyphenyl)acetamide?

The InChIKey is CVKZCMPFKXGEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14-8-9-18(10-15(14)2)26-22-24-16(3)11-20-27-28(23(31)29(20)22)13-21(30)25-17-6-5-7-19(12-17)32-4/h5-12H,13H2,1-4H3,(H,24,26)(H,25,30).

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-(3-methoxyphenyl)acetamide?

2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 432.48 g/mol, XLogP of 3.21, 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 53201327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).