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

C21H21ClN6O3 — CID 50747438

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

5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50747438) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 50747438
• Molecular Formula: C21H21ClN6O3
• Molecular Weight: 440.89 g/mol
• Exact Mass: 440.14
• IUPAC Name: 5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1ccc(CNc2nc3nc(CNc4cc(Cl)ccc4OC)cc(=O)n3[nH]2)cc1
• InChI: InChI=1S/C21H21ClN6O3/c1-30-16-6-3-13(4-7-16)11-24-20-26-21-25-15(10-19(29)28(21)27-20)12-23-17-9-14(22)5-8-18(17)31-2/h3-10,23H,11-12H2,1-2H3,(H2,24,25,26,27)
• InChIKey: ZENDPXAWQCDFGA-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 105.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.89
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50747438) is 5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(CNc2nc3nc(CNc4cc(Cl)ccc4OC)cc(=O)n3[nH]2)cc1.

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

The InChIKey is ZENDPXAWQCDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-30-16-6-3-13(4-7-16)11-24-20-26-21-25-15(10-19(29)28(21)27-20)12-23-17-9-14(22)5-8-18(17)31-2/h3-10,23H,11-12H2,1-2H3,(H2,24,25,26,27).

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

5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 440.89 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50747438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).