ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate

C26H25N5O4 — CID 5302135

IUPACethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccc(C)cc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C26H25N5O4/c1-6-35-24(33)18-11-13-19(14-12-18)31-20(17-9-7-15(2)8-10-17)16(3)30-21-22(27-25(30)31)28(4)26(34)29(5)23(21)32/h7-14H,6H2,1-5H3
InChIKeyCFSPRMPCRBWZDX-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate

ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate (PubChem CID 5302135) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate
PubChem CID5302135
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Nameethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccc(C)cc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C26H25N5O4/c1-6-35-24(33)18-11-13-19(14-12-18)31-20(17-9-7-15(2)8-10-17)16(3)30-21-22(27-25(30)31)28(4)26(34)29(5)23(21)32/h7-14H,6H2,1-5H3
InChIKeyCFSPRMPCRBWZDX-UHFFFAOYSA-N
XLogP3.14
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate with MolForge

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Related Compounds

Med 27
CID 3080969
methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 122519694
ethyl 4-[(2-oxo-4,10-dihydro-3H-pyrimido[1,2-a]benzimidazole-4-carbonyl)amino]benzoate
CID 3970866
methyl 4-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116268
Ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-1H-benzimidazole-5-carboxylate
CID 90682067
Methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 134220578
Ethyl 4-((2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)acetyl)amino)benzoate
CID 1116246
Ethyl 2-[4-(dimethylamino)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
CID 90645142
Ethyl 2-(4-methylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
CID 90682069
Methyl 4-[[2-(1-phenylimidazo[1,5-a]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 172437111
impletol depot Bayer
CID 125251
Diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate
CID 138980443

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate (CID 5302135) is ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccc(C)cc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
The InChIKey is CFSPRMPCRBWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-6-35-24(33)18-11-13-19(14-12-18)31-20(17-9-7-15(2)8-10-17)16(3)30-21-22(27-25(30)31)28(4)26(34)29(5)23(21)32/h7-14H,6H2,1-5H3.
What are the key properties of ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate?
ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate has a molecular weight of 471.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,4,8-trimethyl-7-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzoate is sourced from PubChem (CID 5302135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).