1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione

C17H19FN4O3 — CID 134137094

IUPAC1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(COc3ccc(F)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C17H19FN4O3/c1-4-21-15-14(16(23)22(5-2)17(21)24)20(3)13(19-15)10-25-12-8-6-11(18)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyRHZLIVXCIRGFEO-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.65
Rot. Bonds5

About 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione

1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione (PubChem CID 134137094) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
PubChem CID134137094
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(COc3ccc(F)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C17H19FN4O3/c1-4-21-15-14(16(23)22(5-2)17(21)24)20(3)13(19-15)10-25-12-8-6-11(18)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyRHZLIVXCIRGFEO-UHFFFAOYSA-N
XLogP1.65
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione (CID 134137094) is 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(COc3ccc(F)cc3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
The InChIKey is RHZLIVXCIRGFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-4-21-15-14(16(23)22(5-2)17(21)24)20(3)13(19-15)10-25-12-8-6-11(18)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione has a molecular weight of 346.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[(4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 134137094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).