3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione

C17H19FN4O3 — CID 46062228

IUPAC3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3/c1-3-8-20-11-19-15-14(20)16(23)21(9-10-25-2)17(24)22(15)13-6-4-12(18)5-7-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyRJCUDTLORJOMCS-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.54
Rot. Bonds6

About 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione

3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione (PubChem CID 46062228) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
PubChem CID46062228
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3/c1-3-8-20-11-19-15-14(20)16(23)21(9-10-25-2)17(24)22(15)13-6-4-12(18)5-7-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyRJCUDTLORJOMCS-UHFFFAOYSA-N
XLogP1.54
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione (CID 46062228) is 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione?
The InChIKey is RJCUDTLORJOMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-3-8-20-11-19-15-14(20)16(23)21(9-10-25-2)17(24)22(15)13-6-4-12(18)5-7-13/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione?
3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione has a molecular weight of 346.36 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 46062228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).