methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C25H18F6N6O8S — CID 158296920

About methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 158296920) has the molecular formula C25H18F6N6O8S and a molecular weight of 676.51 g/mol. Its IUPAC name is methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
• PubChem CID: 158296920
• Molecular Formula: C25H18F6N6O8S
• Molecular Weight: 676.51 g/mol
• Exact Mass: 676.08
• IUPAC Name: methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
• SMILES: COC(=O)c1cc(-c2cnco2)c(C(F)(F)F)cc1N.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3cnco3)cc2c1=O
• InChI: InChI=1S/C13H9F3N4O5S.C12H9F3N2O3/c1-26(23,24)19-20-11(21)7-2-6(10-4-17-5-25-10)8(13(14,15)16)3-9(7)18-12(20)22;1-19-11(18)7-2-6(10-4-17-5-20-10)8(3-9(7)16)12(13,14)15/h2-5,19H,1H3,(H,18,22);2-5H,16H2,1H3
• InChIKey: GMAHXSQLJJWXPX-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 205.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?

The IUPAC name of methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 158296920) is methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

What is the SMILES notation for methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?

The canonical SMILES for methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is COC(=O)c1cc(-c2cnco2)c(C(F)(F)F)cc1N.CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3cnco3)cc2c1=O.

What is the InChIKey of methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?

The InChIKey is GMAHXSQLJJWXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O5S.C12H9F3N2O3/c1-26(23,24)19-20-11(21)7-2-6(10-4-17-5-25-10)8(13(14,15)16)3-9(7)18-12(20)22;1-19-11(18)7-2-6(10-4-17-5-20-10)8(3-9(7)16)12(13,14)15/h2-5,19H,1H3,(H,18,22);2-5H,16H2,1H3.

What are the key properties of methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?

methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 676.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 158296920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).