2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide

C29H27N5O2 — CID 53048665

About 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 53048665) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
• PubChem CID: 53048665
• Molecular Formula: C29H27N5O2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.22
• IUPAC Name: 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
• SMILES: Cc1ccccc1CNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O
• InChI: InChI=1S/C29H27N5O2/c1-20-11-9-10-16-24(20)18-30-26(35)17-25-21(2)33(19-22-12-5-3-6-13-22)29-31-27(32-34(29)28(25)36)23-14-7-4-8-15-23/h3-16H,17-19H2,1-2H3,(H,30,35)
• InChIKey: JSAADDDUDWCOMP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?

The IUPAC name of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide (CID 53048665) is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O.

What is the InChIKey of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?

The InChIKey is JSAADDDUDWCOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-20-11-9-10-16-24(20)18-30-26(35)17-25-21(2)33(19-22-12-5-3-6-13-22)29-31-27(32-34(29)28(25)36)23-14-7-4-8-15-23/h3-16H,17-19H2,1-2H3,(H,30,35).

What are the key properties of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide?

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 477.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53048665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).