ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate

C17H17FN4O4 — CID 46047195

IUPACethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O4/c1-3-21-16(24)14-15(19-10-20(14)9-13(23)26-4-2)22(17(21)25)12-7-5-11(18)6-8-12/h5-8,10H,3-4,9H2,1-2H3
InChIKeyZRXAYFQFXAACPT-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.07
Rot. Bonds5

About ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate

ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate (PubChem CID 46047195) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
PubChem CID46047195
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Nameethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O4/c1-3-21-16(24)14-15(19-10-20(14)9-13(23)26-4-2)22(17(21)25)12-7-5-11(18)6-8-12/h5-8,10H,3-4,9H2,1-2H3
InChIKeyZRXAYFQFXAACPT-UHFFFAOYSA-N
XLogP1.07
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
CID 46047285
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
CID 46061518
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
CID 46062228
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione
CID 46061468
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate (CID 46047195) is ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate?
The InChIKey is ZRXAYFQFXAACPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-3-21-16(24)14-15(19-10-20(14)9-13(23)26-4-2)22(17(21)25)12-7-5-11(18)6-8-12/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate has a molecular weight of 360.35 g/mol, XLogP of 1.07, 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-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 46047195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).