7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione

C18H20N4O4 — CID 5300283

IUPAC7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione
SMILESCCC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1
InChIInChI=1S/C18H20N4O4/c1-5-13(23)11-7-9-12(10-8-11)26-17-19-15-14(22(17)6-2)16(24)21(4)18(25)20(15)3/h7-10H,5-6H2,1-4H3
InChIKeyFBNXZXZTDRYJKK-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.84
Rot. Bonds5

About 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione

7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione (PubChem CID 5300283) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione
PubChem CID5300283
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione
SMILESCCC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1
InChIInChI=1S/C18H20N4O4/c1-5-13(23)11-7-9-12(10-8-11)26-17-19-15-14(22(17)6-2)16(24)21(4)18(25)20(15)3/h7-10H,5-6H2,1-4H3
InChIKeyFBNXZXZTDRYJKK-UHFFFAOYSA-N
XLogP1.84
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione (CID 5300283) is 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione is CCC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione?
The InChIKey is FBNXZXZTDRYJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-5-13(23)11-7-9-12(10-8-11)26-17-19-15-14(22(17)6-2)16(24)21(4)18(25)20(15)3/h7-10H,5-6H2,1-4H3.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione?
7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione has a molecular weight of 356.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-(4-propanoylphenoxy)purine-2,6-dione is sourced from PubChem (CID 5300283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).