ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate

C16H16N4O3 — CID 134850644

IUPACethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C16H16N4O3/c1-3-23-13(21)8-20-10-19-15-14(17-9-18-16(15)20)11-4-6-12(22-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyGLDJQMXJWYQKIS-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate

ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate (PubChem CID 134850644) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate
PubChem CID134850644
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C16H16N4O3/c1-3-23-13(21)8-20-10-19-15-14(17-9-18-16(15)20)11-4-6-12(22-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyGLDJQMXJWYQKIS-UHFFFAOYSA-N
XLogP2.07
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 30849928
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
ethyl 2-[5-(4-methoxyphenyl)-3-methyl-6-oxopyridazin-1-yl]acetate
CID 71698444
ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935916
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate
CID 3067842
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate (CID 134850644) is ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-c3ccc(OC)cc3)ncnc21.
What is the InChIKey of ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate?
The InChIKey is GLDJQMXJWYQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-23-13(21)8-20-10-19-15-14(17-9-18-16(15)20)11-4-6-12(22-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate?
ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate has a molecular weight of 312.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-methoxyphenyl)purin-9-yl]acetate is sourced from PubChem (CID 134850644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).