ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate

C21H23N5O4 — CID 16623622

IUPACethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
SMILESCCOC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C21H23N5O4/c1-5-30-16(27)12-24-14(3)10-25-17-18(22-20(24)25)23(4)21(29)26(19(17)28)11-15-8-6-13(2)7-9-15/h6-10H,5,11-12H2,1-4H3
InChIKeyVBWQPTKBROOWPI-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.38
Rot. Bonds5

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

ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate (PubChem CID 16623622) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
PubChem CID16623622
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
SMILESCCOC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C21H23N5O4/c1-5-30-16(27)12-24-14(3)10-25-17-18(22-20(24)25)23(4)21(29)26(19(17)28)11-15-8-6-13(2)7-9-15/h6-10H,5,11-12H2,1-4H3
InChIKeyVBWQPTKBROOWPI-UHFFFAOYSA-N
XLogP1.38
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16615225
4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 47077403
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16615739
benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415
4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate (CID 16623622) is ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate is CCOC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12.
What is the InChIKey of ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
The InChIKey is VBWQPTKBROOWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-5-30-16(27)12-24-14(3)10-25-17-18(22-20(24)25)23(4)21(29)26(19(17)28)11-15-8-6-13(2)7-9-15/h6-10H,5,11-12H2,1-4H3.
What are the key properties of ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate has a molecular weight of 409.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate is sourced from PubChem (CID 16623622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).