N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C22H20ClN5O4 — CID 51363607

About N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 51363607) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 51363607
• Molecular Formula: C22H20ClN5O4
• Molecular Weight: 453.89 g/mol
• Exact Mass: 453.12
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COc1ccc(-c2cc3nn(CC(=O)Nc4cc(Cl)ccc4OC)c(=O)n3c(C)n2)cc1
• InChI: InChI=1S/C22H20ClN5O4/c1-13-24-17(14-4-7-16(31-2)8-5-14)11-20-26-27(22(30)28(13)20)12-21(29)25-18-10-15(23)6-9-19(18)32-3/h4-11H,12H2,1-3H3,(H,25,29)
• InChIKey: XYUJUPSYMSWHIN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.89
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 51363607) is N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1ccc(-c2cc3nn(CC(=O)Nc4cc(Cl)ccc4OC)c(=O)n3c(C)n2)cc1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is XYUJUPSYMSWHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-13-24-17(14-4-7-16(31-2)8-5-14)11-20-26-27(22(30)28(13)20)12-21(29)25-18-10-15(23)6-9-19(18)32-3/h4-11H,12H2,1-3H3,(H,25,29).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 453.89 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 51363607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).