ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate

C21H26N4O5 — CID 634414

IUPACethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)OCC)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H26N4O5/c1-4-11-24-19-17(20(27)25(12-5-2)21(24)28)22-18(23-19)14-7-9-15(10-8-14)30-13-16(26)29-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,23)
InChIKeyMVDJCRHMFYMNMB-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.32
Rot. Bonds9

About ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate

ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate (PubChem CID 634414) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate
PubChem CID634414
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)OCC)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H26N4O5/c1-4-11-24-19-17(20(27)25(12-5-2)21(24)28)22-18(23-19)14-7-9-15(10-8-14)30-13-16(26)29-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,23)
InChIKeyMVDJCRHMFYMNMB-UHFFFAOYSA-N
XLogP2.32
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate with MolForge

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Related Compounds

Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
Mrs-1706
CID 5139184
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
BW A522
CID 163889
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
N-[2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethyl]-2-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenoxy]acetamide
CID 145977111
8-(4-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 10085373
8-[4-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66899873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate (CID 634414) is ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)OCC)cc3)nc2n(CCC)c1=O.
What is the InChIKey of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate?
The InChIKey is MVDJCRHMFYMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-11-24-19-17(20(27)25(12-5-2)21(24)28)22-18(23-19)14-7-9-15(10-8-14)30-13-16(26)29-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate?
ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate has a molecular weight of 414.46 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetate is sourced from PubChem (CID 634414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).