5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C19H15N7O6 — CID 90792507

About 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 90792507) has the molecular formula C19H15N7O6 and a molecular weight of 437.37 g/mol. Its IUPAC name is 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 90792507
• Molecular Formula: C19H15N7O6
• Molecular Weight: 437.37 g/mol
• Exact Mass: 437.11
• IUPAC Name: 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)O)n4[nH]c(=O)nc4n3)c2)c(=O)c1=O
• InChI: InChI=1S/C19H15N7O6/c20-12-13(15(28)14(12)27)21-6-8-2-1-3-9(4-8)7-22-16(29)10-5-11(17(30)31)26-18(23-10)24-19(32)25-26/h1-5,21H,6-7,20H2,(H,22,29)(H,25,32)(H,30,31)
• InChIKey: LPFOZXCFZFRMEG-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 201.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.37
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 90792507) is 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)O)n4[nH]c(=O)nc4n3)c2)c(=O)c1=O.

What is the InChIKey of 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is LPFOZXCFZFRMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O6/c20-12-13(15(28)14(12)27)21-6-8-2-1-3-9(4-8)7-22-16(29)10-5-11(17(30)31)26-18(23-10)24-19(32)25-26/h1-5,21H,6-7,20H2,(H,22,29)(H,25,32)(H,30,31).

What are the key properties of 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 437.37 g/mol, XLogP of -1.16, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90792507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).