N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

C119H128F5N37O24S — CID 161245393

About N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (PubChem CID 161245393) has the molecular formula C119H128F5N37O24S and a molecular weight of 2587.62 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
• PubChem CID: 161245393
• Molecular Formula: C119H128F5N37O24S
• Molecular Weight: 2587.62 g/mol
• Exact Mass: 2585.96
• IUPAC Name: N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
• SMILES: CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(C)cc1.COC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2C)cc1.Cc1ccc(NC(=O)NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1.Cc1cccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)CC(F)(F)F)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NC(C)(F)F)n(C)c1=O
• InChI: InChI=1S/C20H20N6O3S.C18H18F3N5O3.C18H20N6O4.C18H21N5O3.C17H17N5O5.C17H19N5O3.C11H13F2N5O3/c1-11-5-7-13(8-6-11)15-12(2)30-19(23-15)22-14(27)9-26-10-21-17-16(26)18(28)25(4)20(29)24(17)3;1-23-15-14(16(28)24(2)17(23)29)26(11-22-15)9-13(27)25(10-18(19,20)21)8-12-6-4-3-5-7-12;1-10-5-6-12(11(2)7-10)20-17(27)21-13(25)8-24-9-19-15-14(24)16(26)23(4)18(28)22(15)3;1-5-23(13-8-6-12(2)7-9-13)14(24)10-22-11-19-16-15(22)17(25)21(4)18(26)20(16)3;1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-5-10(7-11)16(25)27-3;1-11-5-4-6-12(7-11)8-18-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2;1-11(12,13)15-6(19)4-18-5-14-8-7(18)9(20)17(3)10(21)16(8)2/h5-8,10H,9H2,1-4H3,(H,22,23,27);3-7,11H,8-10H2,1-2H3;5-7,9H,8H2,1-4H3,(H2,20,21,25,27);6-9,11H,5,10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,19,23);4-7,10H,8-9H2,1-3H3,(H,18,23);5H,4H2,1-3H3,(H,15,19)
• InChIKey: VAOKTOVHAZQAOR-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 687.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 54
• Rotatable Bonds: 27
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (CID 161245393) is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

What is the SMILES notation for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The canonical SMILES for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(C)cc1.COC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2C)cc1.Cc1ccc(NC(=O)NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1.Cc1cccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)CC(F)(F)F)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NC(C)(F)F)n(C)c1=O.

What is the InChIKey of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The InChIKey is VAOKTOVHAZQAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S.C18H18F3N5O3.C18H20N6O4.C18H21N5O3.C17H17N5O5.C17H19N5O3.C11H13F2N5O3/c1-11-5-7-13(8-6-11)15-12(2)30-19(23-15)22-14(27)9-26-10-21-17-16(26)18(28)25(4)20(29)24(17)3;1-23-15-14(16(28)24(2)17(23)29)26(11-22-15)9-13(27)25(10-18(19,20)21)8-12-6-4-3-5-7-12;1-10-5-6-12(11(2)7-10)20-17(27)21-13(25)8-24-9-19-15-14(24)16(26)23(4)18(28)22(15)3;1-5-23(13-8-6-12(2)7-9-13)14(24)10-22-11-19-16-15(22)17(25)21(4)18(26)20(16)3;1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-5-10(7-11)16(25)27-3;1-11-5-4-6-12(7-11)8-18-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2;1-11(12,13)15-6(19)4-18-5-14-8-7(18)9(20)17(3)10(21)16(8)2/h5-8,10H,9H2,1-4H3,(H,22,23,27);3-7,11H,8-10H2,1-2H3;5-7,9H,8H2,1-4H3,(H2,20,21,25,27);6-9,11H,5,10H2,1-4H3;4-7,9H,8H2,1-3H3,(H,19,23);4-7,10H,8-9H2,1-3H3,(H,18,23);5H,4H2,1-3H3,(H,15,19).

What are the key properties of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate has a molecular weight of 2587.62 g/mol, XLogP of 3.11, 27 rotatable bonds, 6 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide;N-(1,1-difluoroethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-methylphenyl)methyl]acetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is sourced from PubChem (CID 161245393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).