benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C21H23N5O5 — CID 16615739

IUPACbenzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOCCn1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12
InChIInChI=1S/C21H23N5O5/c1-14-11-25-17-18(22-20(25)24(14)9-10-30-3)23(2)21(29)26(19(17)28)12-16(27)31-13-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyFGEPJQVUJYZXMD-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.85
Rot. Bonds7

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

benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16615739) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
PubChem CID16615739
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Namebenzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOCCn1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12
InChIInChI=1S/C21H23N5O5/c1-14-11-25-17-18(22-20(25)24(14)9-10-30-3)23(2)21(29)26(19(17)28)12-16(27)31-13-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyFGEPJQVUJYZXMD-UHFFFAOYSA-N
XLogP0.85
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16812037
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615248
2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetamide
CID 16626865
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16615739) is benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is COCCn1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12.
What is the InChIKey of benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is FGEPJQVUJYZXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-14-11-25-17-18(22-20(25)24(14)9-10-30-3)23(2)21(29)26(19(17)28)12-16(27)31-13-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3.
What are the key properties of benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 425.45 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16615739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).