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

C27H29N5O2 — CID 95062292

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

2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 95062292) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(5-methyl-7-oxo-2-phenyl-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-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 95062292
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 2-(5-methyl-7-oxo-2-phenyl-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(-c3ccccc3)nc12
• InChI: InChI=1S/C27H29N5O2/c1-4-17-31-20(3)23(18-24(33)28-19(2)15-16-21-11-7-5-8-12-21)26(34)32-27(31)29-25(30-32)22-13-9-6-10-14-22/h4-14,19H,1,15-18H2,2-3H3,(H,28,33)/t19-/m0/s1
• InChIKey: QXSUWKISRJZSFB-IBGZPJMESA-N
• XLogP: 3.73
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	3.73
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-7-oxo-2-phenyl-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-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 95062292) is 2-(5-methyl-7-oxo-2-phenyl-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-7-oxo-2-phenyl-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-7-oxo-2-phenyl-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(-c3ccccc3)nc12.

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

The InChIKey is QXSUWKISRJZSFB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N5O2/c1-4-17-31-20(3)23(18-24(33)28-19(2)15-16-21-11-7-5-8-12-21)26(34)32-27(31)29-25(30-32)22-13-9-6-10-14-22/h4-14,19H,1,15-18H2,2-3H3,(H,28,33)/t19-/m0/s1.

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

2-(5-methyl-7-oxo-2-phenyl-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 455.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-7-oxo-2-phenyl-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 95062292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).