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

C20H19ClN6O2 — CID 53208005

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

5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208005) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53208005
• Molecular Formula: C20H19ClN6O2
• Molecular Weight: 410.87 g/mol
• Exact Mass: 410.13
• IUPAC Name: 5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1ccc(CNc2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1
• InChI: InChI=1S/C20H19ClN6O2/c1-29-17-8-2-13(3-9-17)11-23-19-25-20-24-16(10-18(28)27(20)26-19)12-22-15-6-4-14(21)5-7-15/h2-10,22H,11-12H2,1H3,(H2,23,24,25,26)
• InChIKey: JJJRXMZBIBCLLO-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.87
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208005) is 5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(CNc2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1.

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

The InChIKey is JJJRXMZBIBCLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-29-17-8-2-13(3-9-17)11-23-19-25-20-24-16(10-18(28)27(20)26-19)12-22-15-6-4-14(21)5-7-15/h2-10,22H,11-12H2,1H3,(H2,23,24,25,26).

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

5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 410.87 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).