1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione

C18H22N4O4 — CID 17435767

IUPAC1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
SMILESCCCOc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H22N4O4/c1-4-10-25-13-5-7-14(8-6-13)26-11-9-22-12-19-16-15(22)17(23)21(3)18(24)20(16)2/h5-8,12H,4,9-11H2,1-3H3
InChIKeyFRPFPUDCVDUDTJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.30
Rot. Bonds7

About 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione (PubChem CID 17435767) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
PubChem CID17435767
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
SMILESCCCOc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H22N4O4/c1-4-10-25-13-5-7-14(8-6-13)26-11-9-22-12-19-16-15(22)17(23)21(3)18(24)20(16)2/h5-8,12H,4,9-11H2,1-3H3
InChIKeyFRPFPUDCVDUDTJ-UHFFFAOYSA-N
XLogP1.30
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione (CID 17435767) is 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione is CCCOc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione?
The InChIKey is FRPFPUDCVDUDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-10-25-13-5-7-14(8-6-13)26-11-9-22-12-19-16-15(22)17(23)21(3)18(24)20(16)2/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione has a molecular weight of 358.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione is sourced from PubChem (CID 17435767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).