N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C26H27N5O2 — CID 50753032

About N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 50753032) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• PubChem CID: 50753032
• Molecular Formula: C26H27N5O2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.22
• IUPAC Name: N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• SMILES: C=CCn1c(C)c(CCC(=O)Nc2cccc(C)c2C)c(=O)n2nc(-c3ccccc3)nc12
• InChI: InChI=1S/C26H27N5O2/c1-5-16-30-19(4)21(14-15-23(32)27-22-13-9-10-17(2)18(22)3)25(33)31-26(30)28-24(29-31)20-11-7-6-8-12-20/h5-13H,1,14-16H2,2-4H3,(H,27,32)
• InChIKey: LQQFLFYMAKJAKX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	4.24
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 N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The IUPAC name of N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 50753032) is N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is C=CCn1c(C)c(CCC(=O)Nc2cccc(C)c2C)c(=O)n2nc(-c3ccccc3)nc12.

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

The InChIKey is LQQFLFYMAKJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-5-16-30-19(4)21(14-15-23(32)27-22-13-9-10-17(2)18(22)3)25(33)31-26(30)28-24(29-31)20-11-7-6-8-12-20/h5-13H,1,14-16H2,2-4H3,(H,27,32).

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

N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 441.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 50753032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).