2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide

C28H25N5O2 — CID 53048689

About 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide

2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide (PubChem CID 53048689) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 53048689
• Molecular Formula: C28H25N5O2
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide
• SMILES: C=CCn1c(C)c(CC(=O)Nc2cccc3ccccc23)c(=O)n2nc(-c3ccc(C)cc3)nc12
• InChI: InChI=1S/C28H25N5O2/c1-4-16-32-19(3)23(17-25(34)29-24-11-7-9-20-8-5-6-10-22(20)24)27(35)33-28(32)30-26(31-33)21-14-12-18(2)13-15-21/h4-15H,1,16-17H2,2-3H3,(H,29,34)
• InChIKey: SEXDYJWQQFCKHL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide (CID 53048689) is 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide is C=CCn1c(C)c(CC(=O)Nc2cccc3ccccc23)c(=O)n2nc(-c3ccc(C)cc3)nc12.

What is the InChIKey of 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is SEXDYJWQQFCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-4-16-32-19(3)23(17-25(34)29-24-11-7-9-20-8-5-6-10-22(20)24)27(35)33-28(32)30-26(31-33)21-14-12-18(2)13-15-21/h4-15H,1,16-17H2,2-3H3,(H,29,34).

What are the key properties of 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide?

2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 463.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 53048689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).