methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate

C19H20N6O4 — CID 53201445

About methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate

methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate (PubChem CID 53201445) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
• PubChem CID: 53201445
• Molecular Formula: C19H20N6O4
• Molecular Weight: 396.41 g/mol
• Exact Mass: 396.15
• IUPAC Name: methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)Cn1nc2nc(N3CCCC3)ccn2c1=O
• InChI: InChI=1S/C19H20N6O4/c1-29-17(27)13-6-2-3-7-14(13)20-16(26)12-25-19(28)24-11-8-15(21-18(24)22-25)23-9-4-5-10-23/h2-3,6-8,11H,4-5,9-10,12H2,1H3,(H,20,26)
• InChIKey: MTZNSFGVHXIXEG-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 110.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.41
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate (CID 53201445) is methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1nc2nc(N3CCCC3)ccn2c1=O.

What is the InChIKey of methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate?

The InChIKey is MTZNSFGVHXIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-29-17(27)13-6-2-3-7-14(13)20-16(26)12-25-19(28)24-11-8-15(21-18(24)22-25)23-9-4-5-10-23/h2-3,6-8,11H,4-5,9-10,12H2,1H3,(H,20,26).

What are the key properties of methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate?

methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate has a molecular weight of 396.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 53201445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).