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

C20H21N5O4 — CID 16614317

IUPACethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C20H21N5O4/c1-6-29-18(27)13-7-9-14(10-8-13)24-11(2)12(3)25-15-16(21-19(24)25)22(4)20(28)23(5)17(15)26/h7-10H,6H2,1-5H3
InChIKeyGFJOAZOWTOMWML-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.47
Rot. Bonds3

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

ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate (PubChem CID 16614317) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate
PubChem CID16614317
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Nameethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C20H21N5O4/c1-6-29-18(27)13-7-9-14(10-8-13)24-11(2)12(3)25-15-16(21-19(24)25)22(4)20(28)23(5)17(15)26/h7-10H,6H2,1-5H3
InChIKeyGFJOAZOWTOMWML-UHFFFAOYSA-N
XLogP1.47
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 16614305
6-(4-ethylphenyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4972526
ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623672
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16613890
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623953
4,7,8-trimethyl-6-(4-methylphenyl)-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16623711
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 4902116
6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16623578
methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623964
6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623960

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate?
The IUPAC name of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate (CID 16614317) is ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate?
The canonical SMILES for ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate?
The InChIKey is GFJOAZOWTOMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-6-29-18(27)13-7-9-14(10-8-13)24-11(2)12(3)25-15-16(21-19(24)25)22(4)20(28)23(5)17(15)26/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate?
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate has a molecular weight of 395.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate is sourced from PubChem (CID 16614317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).