N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate

C82H99N25O20 — CID 160851113

About N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate

N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 160851113) has the molecular formula C82H99N25O20 and a molecular weight of 1754.85 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate
• PubChem CID: 160851113
• Molecular Formula: C82H99N25O20
• Molecular Weight: 1754.85 g/mol
• Exact Mass: 1753.75
• IUPAC Name: N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate
• SMILES: CC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.CC(CCc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CCCC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.COC(=O)C(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)C.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccc3c(c2)OCO3)n(C)c1=O
• InChI: InChI=1S/C19H23N5O3.C17H17N5O5.C17H17N5O4.C15H21N5O5.C14H21N5O3/c1-13(9-10-14-7-5-4-6-8-14)21-15(25)11-24-12-20-17-16(24)18(26)23(3)19(27)22(17)2;1-20-15-14(16(24)21(2)17(20)25)22(8-19-15)7-13(23)18-6-10-3-4-11-12(5-10)27-9-26-11;1-10(23)11-5-4-6-12(7-11)19-13(24)8-22-9-18-15-14(22)16(25)21(3)17(26)20(15)2;1-8(2)10(14(23)25-5)17-9(21)6-20-7-16-12-11(20)13(22)19(4)15(24)18(12)3;1-5-6-9(2)16-10(20)7-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h4-8,12-13H,9-11H2,1-3H3,(H,21,25);3-5,8H,6-7,9H2,1-2H3,(H,18,23);4-7,9H,8H2,1-3H3,(H,19,24);7-8,10H,6H2,1-5H3,(H,17,21);8-9H,5-7H2,1-4H3,(H,16,20)
• InChIKey: SJGUAXQSEVEKIP-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 516.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1754.85
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate?

The IUPAC name of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate (CID 160851113) is N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate.

What is the SMILES notation for N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate?

The canonical SMILES for N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate is CC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.CC(CCc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CCCC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.COC(=O)C(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)C.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccc3c(c2)OCO3)n(C)c1=O.

What is the InChIKey of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate?

The InChIKey is SJGUAXQSEVEKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C17H17N5O5.C17H17N5O4.C15H21N5O5.C14H21N5O3/c1-13(9-10-14-7-5-4-6-8-14)21-15(25)11-24-12-20-17-16(24)18(26)23(3)19(27)22(17)2;1-20-15-14(16(24)21(2)17(20)25)22(8-19-15)7-13(23)18-6-10-3-4-11-12(5-10)27-9-26-11;1-10(23)11-5-4-6-12(7-11)19-13(24)8-22-9-18-15-14(22)16(25)21(3)17(26)20(15)2;1-8(2)10(14(23)25-5)17-9(21)6-20-7-16-12-11(20)13(22)19(4)15(24)18(12)3;1-5-6-9(2)16-10(20)7-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h4-8,12-13H,9-11H2,1-3H3,(H,21,25);3-5,8H,6-7,9H2,1-2H3,(H,18,23);4-7,9H,8H2,1-3H3,(H,19,24);7-8,10H,6H2,1-5H3,(H,17,21);8-9H,5-7H2,1-4H3,(H,16,20).

What are the key properties of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate?

N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 1754.85 g/mol, XLogP of -1.19, 24 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-2-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylbutan-2-yl)acetamide;methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 160851113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).