ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate

C21H24N4O5 — CID 46061258

IUPACethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC1CCCO1)c(=O)n2-c1ccccc1C
InChIInChI=1S/C21H24N4O5/c1-3-29-17(26)12-23-13-22-19-18(23)20(27)24(11-15-8-6-10-30-15)21(28)25(19)16-9-5-4-7-14(16)2/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3
InChIKeyYVOWZNNTNSACGU-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.40
Rot. Bonds6

About ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate

ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate (PubChem CID 46061258) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
PubChem CID46061258
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Nameethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC1CCCO1)c(=O)n2-c1ccccc1C
InChIInChI=1S/C21H24N4O5/c1-3-29-17(26)12-23-13-22-19-18(23)20(27)24(11-15-8-6-10-30-15)21(28)25(19)16-9-5-4-7-14(16)2/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3
InChIKeyYVOWZNNTNSACGU-UHFFFAOYSA-N
XLogP1.40
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate with MolForge

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Related Compounds

7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990444
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990834
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990503
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
CID 46061518
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46062278
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate (CID 46061258) is ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate is CCOC(=O)Cn1cnc2c1c(=O)n(CC1CCCO1)c(=O)n2-c1ccccc1C.
What is the InChIKey of ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate?
The InChIKey is YVOWZNNTNSACGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-3-29-17(26)12-23-13-22-19-18(23)20(27)24(11-15-8-6-10-30-15)21(28)25(19)16-9-5-4-7-14(16)2/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate?
ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate has a molecular weight of 412.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate is sourced from PubChem (CID 46061258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).