methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate

C125H106N18O19S — CID 159953955

About methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate

methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate (PubChem CID 159953955) has the molecular formula C125H106N18O19S and a molecular weight of 2196.40 g/mol. Its IUPAC name is methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate
• PubChem CID: 159953955
• Molecular Formula: C125H106N18O19S
• Molecular Weight: 2196.40 g/mol
• Exact Mass: 2194.76
• IUPAC Name: methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccccc3NC(C)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccccc3NS(C)(=O)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C)cc3O)n2)cc1C.COC(=O)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C)cc3O)n2)cc1OC.COC(=O)c1ccc(-c2nc(-c3ccccc3N)nc(-c3ccc(C)cc3O)n2)cc1
• InChI: InChI=1S/C26H22N4O4.C25H22N4O5S.C25H21N3O4.C25H21N3O3.C24H20N4O3/c1-15-8-13-20(22(32)14-15)25-29-23(17-9-11-18(12-10-17)26(33)34-3)28-24(30-25)19-6-4-5-7-21(19)27-16(2)31;1-15-8-13-19(21(30)14-15)24-27-22(16-9-11-17(12-10-16)25(31)34-2)26-23(28-24)18-6-4-5-7-20(18)29-35(3,32)33;1-15-9-11-18(20(29)13-15)24-27-22(16-7-5-4-6-8-16)26-23(28-24)17-10-12-19(25(30)32-3)21(14-17)31-2;1-15-9-11-20(21(29)13-15)24-27-22(17-7-5-4-6-8-17)26-23(28-24)18-10-12-19(16(2)14-18)25(30)31-3;1-14-7-12-18(20(29)13-14)23-27-21(15-8-10-16(11-9-15)24(30)31-2)26-22(28-23)17-5-3-4-6-19(17)25/h4-14,32H,1-3H3,(H,27,31);4-14,29-30H,1-3H3;4-14,29H,1-3H3;4-14,29H,1-3H3;3-13,29H,25H2,1-2H3
• InChIKey: OCLXXMHCKMXWAW-UHFFFAOYSA-N
• XLogP: 22.60
• TPSA: 536.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.40
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate?

The IUPAC name of methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate (CID 159953955) is methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate.

What is the SMILES notation for methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate?

The canonical SMILES for methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccccc3NC(C)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccc(C)cc3O)nc(-c3ccccc3NS(C)(=O)=O)n2)cc1.COC(=O)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C)cc3O)n2)cc1C.COC(=O)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C)cc3O)n2)cc1OC.COC(=O)c1ccc(-c2nc(-c3ccccc3N)nc(-c3ccc(C)cc3O)n2)cc1.

What is the InChIKey of methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate?

The InChIKey is OCLXXMHCKMXWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4.C25H22N4O5S.C25H21N3O4.C25H21N3O3.C24H20N4O3/c1-15-8-13-20(22(32)14-15)25-29-23(17-9-11-18(12-10-17)26(33)34-3)28-24(30-25)19-6-4-5-7-21(19)27-16(2)31;1-15-8-13-19(21(30)14-15)24-27-22(16-9-11-17(12-10-16)25(31)34-2)26-23(28-24)18-6-4-5-7-20(18)29-35(3,32)33;1-15-9-11-18(20(29)13-15)24-27-22(16-7-5-4-6-8-16)26-23(28-24)17-10-12-19(25(30)32-3)21(14-17)31-2;1-15-9-11-20(21(29)13-15)24-27-22(17-7-5-4-6-8-17)26-23(28-24)18-10-12-19(16(2)14-18)25(30)31-3;1-14-7-12-18(20(29)13-14)23-27-21(15-8-10-16(11-9-15)24(30)31-2)26-22(28-23)17-5-3-4-6-19(17)25/h4-14,32H,1-3H3,(H,27,31);4-14,29-30H,1-3H3;4-14,29H,1-3H3;4-14,29H,1-3H3;3-13,29H,25H2,1-2H3.

What are the key properties of methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate?

methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate has a molecular weight of 2196.40 g/mol, XLogP of 22.60, 24 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(2-acetamidophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-aminophenyl)-6-(2-hydroxy-4-methylphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-[2-(methanesulfonamido)phenyl]-1,3,5-triazin-2-yl]benzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methoxybenzoate;methyl 4-[4-(2-hydroxy-4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylbenzoate is sourced from PubChem (CID 159953955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).