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

C28H31N5O2 — CID 95062305

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

2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 95062305) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 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-[(2S)-4-phenylbutan-2-yl]acetamide.

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-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 95062305
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• 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-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: C=CCn1c(C)c(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)n2nc(-c3ccc(C)cc3)nc12
• InChI: InChI=1S/C28H31N5O2/c1-5-17-32-21(4)24(18-25(34)29-20(3)13-14-22-9-7-6-8-10-22)27(35)33-28(32)30-26(31-33)23-15-11-19(2)12-16-23/h5-12,15-16,20H,1,13-14,17-18H2,2-4H3,(H,29,34)/t20-/m0/s1
• InChIKey: KWWVAEUDJCBBFD-FQEVSTJZSA-N
• XLogP: 4.04
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.04
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-[(2S)-4-phenylbutan-2-yl]acetamide?

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-[(2S)-4-phenylbutan-2-yl]acetamide (CID 95062305) is 2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

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-[(2S)-4-phenylbutan-2-yl]acetamide?

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-[(2S)-4-phenylbutan-2-yl]acetamide is C=CCn1c(C)c(CC(=O)N[C@@H](C)CCc2ccccc2)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-[(2S)-4-phenylbutan-2-yl]acetamide?

The InChIKey is KWWVAEUDJCBBFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-5-17-32-21(4)24(18-25(34)29-20(3)13-14-22-9-7-6-8-10-22)27(35)33-28(32)30-26(31-33)23-15-11-19(2)12-16-23/h5-12,15-16,20H,1,13-14,17-18H2,2-4H3,(H,29,34)/t20-/m0/s1.

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-[(2S)-4-phenylbutan-2-yl]acetamide?

2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 4.04, 9 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-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95062305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).