N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

C88H86ClFIN25O17 — CID 159378333

About N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (PubChem CID 159378333) has the molecular formula C88H86ClFIN25O17 and a molecular weight of 1947.17 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
• PubChem CID: 159378333
• Molecular Formula: C88H86ClFIN25O17
• Molecular Weight: 1947.17 g/mol
• Exact Mass: 1945.54
• IUPAC Name: N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
• SMILES: Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(F)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(I)c2)n(C)c1=O
• InChI: InChI=1S/C21H19N5O3.C20H21N5O5.C16H16ClN5O3.C16H16FN5O3.C15H14IN5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-23-17-16(18(27)24(2)19(23)28)25(11-21-17)10-15(26)22-12-5-6-13-14(9-12)30-20(29-13)7-3-4-8-20;2*1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-19-13-12(14(23)20(2)15(19)24)21(8-17-13)7-11(22)18-10-5-3-4-9(16)6-10/h3-11,13H,12H2,1-2H3,(H,23,27);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,26);2*4-6,8H,7H2,1-3H3,(H,19,23);3-6,8H,7H2,1-2H3,(H,18,22)
• InChIKey: LKPFAHLZCNQUFP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 473.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.17
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (CID 159378333) is N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?

The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(F)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(I)c2)n(C)c1=O.

What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?

The InChIKey is LKPFAHLZCNQUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3.C20H21N5O5.C16H16ClN5O3.C16H16FN5O3.C15H14IN5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-23-17-16(18(27)24(2)19(23)28)25(11-21-17)10-15(26)22-12-5-6-13-14(9-12)30-20(29-13)7-3-4-8-20;2*1-9-4-5-11(10(17)6-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-19-13-12(14(23)20(2)15(19)24)21(8-17-13)7-11(22)18-10-5-3-4-9(16)6-10/h3-11,13H,12H2,1-2H3,(H,23,27);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,26);2*4-6,8H,7H2,1-3H3,(H,19,23);3-6,8H,7H2,1-2H3,(H,18,22).

What are the key properties of N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?

N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide has a molecular weight of 1947.17 g/mol, XLogP of 5.08, 16 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-iodophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is sourced from PubChem (CID 159378333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).