N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

C25H25N5O3 — CID 53048706

About N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (PubChem CID 53048706) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
• PubChem CID: 53048706
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
• SMILES: C=CCn1c(C)c(CC(=O)Nc2cccc(OC)c2)c(=O)n2nc(-c3ccc(C)cc3)nc12
• InChI: InChI=1S/C25H25N5O3/c1-5-13-29-17(3)21(15-22(31)26-19-7-6-8-20(14-19)33-4)24(32)30-25(29)27-23(28-30)18-11-9-16(2)10-12-18/h5-12,14H,1,13,15H2,2-4H3,(H,26,31)
• InChIKey: VECPGHCDUIEJPL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?

The IUPAC name of N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (CID 53048706) is N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?

The canonical SMILES for N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is C=CCn1c(C)c(CC(=O)Nc2cccc(OC)c2)c(=O)n2nc(-c3ccc(C)cc3)nc12.

What is the InChIKey of N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?

The InChIKey is VECPGHCDUIEJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-5-13-29-17(3)21(15-22(31)26-19-7-6-8-20(14-19)33-4)24(32)30-25(29)27-23(28-30)18-11-9-16(2)10-12-18/h5-12,14H,1,13,15H2,2-4H3,(H,26,31).

What are the key properties of N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?

N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide has a molecular weight of 443.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 53048706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).