3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

C23H23N5O5 — CID 50748917

About 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide

3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (PubChem CID 50748917) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
• PubChem CID: 50748917
• Molecular Formula: C23H23N5O5
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.17
• IUPAC Name: 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide
• SMILES: COc1ccc(C(=O)N(Cc2nc3nc(C)cc(=O)n3[nH]2)c2ccccc2OC)cc1OC
• InChI: InChI=1S/C23H23N5O5/c1-14-11-21(29)28-23(24-14)25-20(26-28)13-27(16-7-5-6-8-17(16)31-2)22(30)15-9-10-18(32-3)19(12-15)33-4/h5-12H,13H2,1-4H3,(H,24,25,26)
• InChIKey: XHBNUXZEJKBYKX-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide (CID 50748917) is 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is COc1ccc(C(=O)N(Cc2nc3nc(C)cc(=O)n3[nH]2)c2ccccc2OC)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

The InChIKey is XHBNUXZEJKBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-14-11-21(29)28-23(24-14)25-20(26-28)13-27(16-7-5-6-8-17(16)31-2)22(30)15-9-10-18(32-3)19(12-15)33-4/h5-12H,13H2,1-4H3,(H,24,25,26).

What are the key properties of 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide?

3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 449.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 50748917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).