ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate

C21H21N5O5 — CID 4902116

IUPACethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C21H21N5O5/c1-5-31-19(29)14-6-8-15(9-7-14)26-12(2)10-24-16-17(22-20(24)26)23(4)21(30)25(18(16)28)11-13(3)27/h6-10H,5,11H2,1-4H3
InChIKeyGPEOLSUGSTYRJB-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.21
Rot. Bonds5

About ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate

ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate (PubChem CID 4902116) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
PubChem CID4902116
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Nameethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C21H21N5O5/c1-5-31-19(29)14-6-8-15(9-7-14)26-12(2)10-24-16-17(22-20(24)26)23(4)21(30)25(18(16)28)11-13(3)27/h6-10H,5,11H2,1-4H3
InChIKeyGPEOLSUGSTYRJB-UHFFFAOYSA-N
XLogP1.21
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate with MolForge

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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
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
CID 66485660
6-(4-ethoxyphenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615759
methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 7152023
methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16618568
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate
CID 16614317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate (CID 4902116) is ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?
The InChIKey is GPEOLSUGSTYRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-5-31-19(29)14-6-8-15(9-7-14)26-12(2)10-24-16-17(22-20(24)26)23(4)21(30)25(18(16)28)11-13(3)27/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate?
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate has a molecular weight of 423.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate is sourced from PubChem (CID 4902116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).