ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate

C21H20N4O4 — CID 46061518

IUPACethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc2ccccc12
InChIInChI=1S/C21H20N4O4/c1-3-24-20(27)18-19(22-13-23(18)12-17(26)29-4-2)25(21(24)28)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyYLDSAOQOOBXGSW-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.09
Rot. Bonds5

About ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate

ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate (PubChem CID 46061518) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
PubChem CID46061518
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc2ccccc12
InChIInChI=1S/C21H20N4O4/c1-3-24-20(27)18-19(22-13-23(18)12-17(26)29-4-2)25(21(24)28)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyYLDSAOQOOBXGSW-UHFFFAOYSA-N
XLogP2.09
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
CID 46047195
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862817
ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
CID 46061258
ethyl 2-[3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetate
CID 46061523
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 46061385
1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione
CID 42862822
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285
ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate (CID 46061518) is ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate is CCOC(=O)Cn1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc2ccccc12.
What is the InChIKey of ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is YLDSAOQOOBXGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-24-20(27)18-19(22-13-23(18)12-17(26)29-4-2)25(21(24)28)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate?
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 392.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 46061518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).