8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C18H23N5O3 — CID 1084966

IUPAC8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C18H23N5O3/c1-4-22(5-2)17-19-15-14(16(24)20-18(25)21(15)3)23(17)11-12-26-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,20,24,25)
InChIKeySIYFFUFRWMYNJE-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.35
Rot. Bonds7

About 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 1084966) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID1084966
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C18H23N5O3/c1-4-22(5-2)17-19-15-14(16(24)20-18(25)21(15)3)23(17)11-12-26-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,20,24,25)
InChIKeySIYFFUFRWMYNJE-UHFFFAOYSA-N
XLogP1.35
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 1084966) is 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is SIYFFUFRWMYNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-4-22(5-2)17-19-15-14(16(24)20-18(25)21(15)3)23(17)11-12-26-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,20,24,25).
What are the key properties of 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 357.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 1084966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).