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;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

C82H89F5N26O18 — CID 158026410

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;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;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (PubChem CID 158026410) has the molecular formula C82H89F5N26O18 and a molecular weight of 1821.77 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;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;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
• PubChem CID: 158026410
• Molecular Formula: C82H89F5N26O18
• Molecular Weight: 1821.77 g/mol
• Exact Mass: 1820.68
• 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;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(NC(=O)NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)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/C18H18F3N5O3.C18H20N6O4.C18H21N5O3.C17H17N5O5.C11H13F2N5O3/c1-23-15-14(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(12,13)15-6(19)4-18-5-14-8-7(18)9(20)17(3)10(21)16(8)2/h3-7,11H,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);5H,4H2,1-3H3,(H,15,19)
• InChIKey: FGQRZOGKQSIRJD-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 492.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1821.77
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

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;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;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (CID 158026410) 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;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;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;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(NC(=O)NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)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;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The InChIKey is FGQRZOGKQSIRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3.C18H20N6O4.C18H21N5O3.C17H17N5O5.C11H13F2N5O3/c1-23-15-14(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(12,13)15-6(19)4-18-5-14-8-7(18)9(20)17(3)10(21)16(8)2/h3-7,11H,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);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;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;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate has a molecular weight of 1821.77 g/mol, XLogP of 1.24, 19 rotatable bonds, 4 hydrogen bond donors, and 38 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;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is sourced from PubChem (CID 158026410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).