N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide

C89H94ClN25O18S — CID 123443738

About N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide

N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 123443738) has the molecular formula C89H94ClN25O18S and a molecular weight of 1869.41 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 123443738
• Molecular Formula: C89H94ClN25O18S
• Molecular Weight: 1869.41 g/mol
• Exact Mass: 1867.66
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.CCOc1ccc(Oc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1.COc1ccc(C)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CSc1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl
• InChI: InChI=1S/C23H23N5O5.C17H19N5O4.C17H19N5O3.C16H16ClN5O3.C16H17N5O3S/c1-4-32-16-9-11-18(12-10-16)33-17-7-5-15(6-8-17)25-19(29)13-28-14-24-21-20(28)22(30)27(3)23(31)26(21)2;1-10-5-6-12(26-4)11(7-10)19-13(23)8-22-9-18-15-14(22)16(24)21(3)17(25)20(15)2;1-4-22(12-8-6-5-7-9-12)13(23)10-21-11-18-15-14(21)16(24)20(3)17(25)19(15)2;1-9-4-5-10(6-11(9)17)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-5-4-6-11(7-10)25-3/h5-12,14H,4,13H2,1-3H3,(H,25,29);5-7,9H,8H2,1-4H3,(H,19,23);5-9,11H,4,10H2,1-3H3;4-6,8H,7H2,1-3H3,(H,19,23);4-7,9H,8H2,1-3H3,(H,18,22)
• InChIKey: SRWVHXZULBSABC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 473.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1869.41
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 123443738) is N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide is CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.CCOc1ccc(Oc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1.COc1ccc(C)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CSc1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide?

The InChIKey is SRWVHXZULBSABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5.C17H19N5O4.C17H19N5O3.C16H16ClN5O3.C16H17N5O3S/c1-4-32-16-9-11-18(12-10-16)33-17-7-5-15(6-8-17)25-19(29)13-28-14-24-21-20(28)22(30)27(3)23(31)26(21)2;1-10-5-6-12(26-4)11(7-10)19-13(23)8-22-9-18-15-14(22)16(24)21(3)17(25)20(15)2;1-4-22(12-8-6-5-7-9-12)13(23)10-21-11-18-15-14(21)16(24)20(3)17(25)19(15)2;1-9-4-5-10(6-11(9)17)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2;1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-5-4-6-11(7-10)25-3/h5-12,14H,4,13H2,1-3H3,(H,25,29);5-7,9H,8H2,1-4H3,(H,19,23);5-9,11H,4,10H2,1-3H3;4-6,8H,7H2,1-3H3,(H,19,23);4-7,9H,8H2,1-3H3,(H,18,22).

What are the key properties of N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide?

N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 1869.41 g/mol, XLogP of 4.97, 22 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-phenylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 123443738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).