N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

C74H88N20O13 — CID 123686110

IUPACN-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C19H23N5O4.C19H23N5O3.2C18H21N5O3/c1-22-17-16(18(26)23(2)19(22)27)24(12-21-17)11-15(25)20-10-4-5-13-6-8-14(28-3)9-7-13;1-19(2,3)12-6-8-13(9-7-12)21-14(25)10-24-11-20-16-15(24)17(26)23(5)18(27)22(16)4;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-12-4-6-13(7-5-12)8-9-19-14(24)10-23-11-20-16-15(23)17(25)22(3)18(26)21(16)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,25);6-9,11H,10H2,1-5H3,(H,21,25);5-8,10-11H,9H2,1-4H3,(H,20,24);4-7,11H,8-10H2,1-3H3,(H,19,24)
InChIKeyVNJPMBYGKIUBGB-UHFFFAOYSA-N
MW1465.64 g/mol
LogP2.86
Rot. Bonds19

About N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 123686110) has the molecular formula C74H88N20O13 and a molecular weight of 1465.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID123686110
Molecular FormulaC74H88N20O13
Molecular Weight1465.64 g/mol
Exact Mass1464.68
IUPAC NameN-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C19H23N5O4.C19H23N5O3.2C18H21N5O3/c1-22-17-16(18(26)23(2)19(22)27)24(12-21-17)11-15(25)20-10-4-5-13-6-8-14(28-3)9-7-13;1-19(2,3)12-6-8-13(9-7-12)21-14(25)10-24-11-20-16-15(24)17(26)23(5)18(27)22(16)4;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-12-4-6-13(7-5-12)8-9-19-14(24)10-23-11-20-16-15(23)17(25)22(3)18(26)21(16)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,25);6-9,11H,10H2,1-5H3,(H,21,25);5-8,10-11H,9H2,1-4H3,(H,20,24);4-7,11H,8-10H2,1-3H3,(H,19,24)
InChIKeyVNJPMBYGKIUBGB-UHFFFAOYSA-N
XLogP2.86
TPSA372.91 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001465.64
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

1,3-Dimethyl-7-[2-[[20,24,40-tris[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-8,16,28,36-tetrazaheptacyclo[35.3.1.13,7.110,14.117,21.123,27.130,34]hexatetraconta-1(40),3,5,7(46),8,10(45),11,13,15,17(44),18,20,23,25,27(43),28,30,32,34(42),35,37(41),38-docosaen-4-yl]oxy]ethyl]purine-2,6-dione
CID 16197430
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 144748655
N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen
CID 158407590
N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen
CID 160010794
N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 161059602
N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen
CID 161223476
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-methylphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 162179780
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide
CID 58312069
7-Benzyl-8-(3,5-dimethylpiperazin-1-yl)-1,3-dimethylpurine-2,6-dione;7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 69959001
7-Benzyl-8-(3-benzylpiperazin-1-yl)-1,3-dimethylpurine-2,6-dione;7-benzyl-8-[3-[(2-hydroxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-benzyl-8-[3-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 88073450
7-benzyl-8-[(3R)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-benzyl-8-[3-[(2-hydroxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-benzyl-8-[3-[(2-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 88073451
N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide
CID 123778952

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 123686110) is N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)c1=O.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is VNJPMBYGKIUBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4.C19H23N5O3.2C18H21N5O3/c1-22-17-16(18(26)23(2)19(22)27)24(12-21-17)11-15(25)20-10-4-5-13-6-8-14(28-3)9-7-13;1-19(2,3)12-6-8-13(9-7-12)21-14(25)10-24-11-20-16-15(24)17(26)23(5)18(27)22(16)4;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-12-4-6-13(7-5-12)8-9-19-14(24)10-23-11-20-16-15(23)17(25)22(3)18(26)21(16)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,25);6-9,11H,10H2,1-5H3,(H,21,25);5-8,10-11H,9H2,1-4H3,(H,20,24);4-7,11H,8-10H2,1-3H3,(H,19,24).
What are the key properties of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 1465.64 g/mol, XLogP of 2.86, 19 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 123686110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).