5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H24N6O2 — CID 53208004

About 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208004) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53208004
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1ccc(CNc2nc3nc(CNc4ccc(C)cc4C)cc(=O)n3[nH]2)cc1
• InChI: InChI=1S/C22H24N6O2/c1-14-4-9-19(15(2)10-14)23-13-17-11-20(29)28-22(25-17)26-21(27-28)24-12-16-5-7-18(30-3)8-6-16/h4-11,23H,12-13H2,1-3H3,(H2,24,25,26,27)
• InChIKey: ZFJDQRMFFQLSDZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208004) is 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(CNc2nc3nc(CNc4ccc(C)cc4C)cc(=O)n3[nH]2)cc1.

What is the InChIKey of 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is ZFJDQRMFFQLSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-4-9-19(15(2)10-14)23-13-17-11-20(29)28-22(25-17)26-21(27-28)24-12-16-5-7-18(30-3)8-6-16/h4-11,23H,12-13H2,1-3H3,(H2,24,25,26,27).

What are the key properties of 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).