N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide

C124H136ClN37O24S — CID 159803509

About N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide

N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide (PubChem CID 159803509) has the molecular formula C124H136ClN37O24S and a molecular weight of 2596.21 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide
• PubChem CID: 159803509
• Molecular Formula: C124H136ClN37O24S
• Molecular Weight: 2596.21 g/mol
• Exact Mass: 2594.00
• IUPAC Name: N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide
• SMILES: CC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-n2ccnc2)cc1.CN(CCOc1ccccc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cc1cc(C)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cc1ccc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cccc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)NCCSCc2ccccc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCCO3)n(C)c1=O
• InChI: InChI=1S/C20H21N7O3.C18H21N5O4.C18H21N5O3S.C17H18ClN5O3.C17H17N5O5.2C17H19N5O3/c1-13(14-4-6-15(7-5-14)26-9-8-21-11-26)23-16(28)10-27-12-22-18-17(27)19(29)25(3)20(30)24(18)2;1-20(9-10-27-13-7-5-4-6-8-13)14(24)11-23-12-19-16-15(23)17(25)22(3)18(26)21(16)2;1-21-16-15(17(25)22(2)18(21)26)23(12-20-16)10-14(24)19-8-9-27-11-13-6-4-3-5-7-13;1-9-5-10(2)13(11(18)6-9)20-12(24)7-23-8-19-15-14(23)16(25)22(4)17(26)21(15)3;1-20-15-14(16(24)21(2)17(20)25)22(9-18-15)8-13(23)19-10-3-4-11-12(7-10)27-6-5-26-11;1-10-5-7-12(8-6-10)19-15(23)11(2)22-9-18-14-13(22)16(24)21(4)17(25)20(14)3;1-10-6-5-7-12(8-10)19-15(23)11(2)22-9-18-14-13(22)16(24)21(4)17(25)20(14)3/h4-9,11-13H,10H2,1-3H3,(H,23,28);4-8,12H,9-11H2,1-3H3;3-7,12H,8-11H2,1-2H3,(H,19,24);5-6,8H,7H2,1-4H3,(H,20,24);3-4,7,9H,5-6,8H2,1-2H3,(H,19,23);2*5-9,11H,1-4H3,(H,19,23)
• InChIKey: NKBZZIPOMIBRAW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 673.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 55
• Rotatable Bonds: 30
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2596.21
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide?

The IUPAC name of N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide (CID 159803509) is N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide.

What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide?

The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide is CC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-n2ccnc2)cc1.CN(CCOc1ccccc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cc1cc(C)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cc1ccc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cccc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)NCCSCc2ccccc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCCO3)n(C)c1=O.

What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide?

The InChIKey is NKBZZIPOMIBRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3.C18H21N5O4.C18H21N5O3S.C17H18ClN5O3.C17H17N5O5.2C17H19N5O3/c1-13(14-4-6-15(7-5-14)26-9-8-21-11-26)23-16(28)10-27-12-22-18-17(27)19(29)25(3)20(30)24(18)2;1-20(9-10-27-13-7-5-4-6-8-13)14(24)11-23-12-19-16-15(23)17(25)22(3)18(26)21(16)2;1-21-16-15(17(25)22(2)18(21)26)23(12-20-16)10-14(24)19-8-9-27-11-13-6-4-3-5-7-13;1-9-5-10(2)13(11(18)6-9)20-12(24)7-23-8-19-15-14(23)16(25)22(4)17(26)21(15)3;1-20-15-14(16(24)21(2)17(20)25)22(9-18-15)8-13(23)19-10-3-4-11-12(7-10)27-6-5-26-11;1-10-5-7-12(8-6-10)19-15(23)11(2)22-9-18-14-13(22)16(24)21(4)17(25)20(14)3;1-10-6-5-7-12(8-10)19-15(23)11(2)22-9-18-14-13(22)16(24)21(4)17(25)20(14)3/h4-9,11-13H,10H2,1-3H3,(H,23,28);4-8,12H,9-11H2,1-3H3;3-7,12H,8-11H2,1-2H3,(H,19,24);5-6,8H,7H2,1-4H3,(H,20,24);3-4,7,9H,5-6,8H2,1-2H3,(H,19,23);2*5-9,11H,1-4H3,(H,19,23).

What are the key properties of N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide?

N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide has a molecular weight of 2596.21 g/mol, XLogP of 4.02, 30 rotatable bonds, 6 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanylethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-chloro-4,6-dimethylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 159803509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).