7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one

C20H17FN4O2 — CID 135401116

IUPAC7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one
SMILESCCOc1ccccc1Cn1cnc2nc(-c3cccc(F)c3)[nH]c(=O)c21
InChIInChI=1S/C20H17FN4O2/c1-2-27-16-9-4-3-6-14(16)11-25-12-22-19-17(25)20(26)24-18(23-19)13-7-5-8-15(21)10-13/h3-10,12H,2,11H2,1H3,(H,23,24,26)
InChIKeySODFMSXWDLQBSW-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.37
Rot. Bonds5

About 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one

7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one (PubChem CID 135401116) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one.

Molecular Properties

Compound Name7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one
PubChem CID135401116
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one
SMILESCCOc1ccccc1Cn1cnc2nc(-c3cccc(F)c3)[nH]c(=O)c21
InChIInChI=1S/C20H17FN4O2/c1-2-27-16-9-4-3-6-14(16)11-25-12-22-19-17(25)20(26)24-18(23-19)13-7-5-8-15(21)10-13/h3-10,12H,2,11H2,1H3,(H,23,24,26)
InChIKeySODFMSXWDLQBSW-UHFFFAOYSA-N
XLogP3.37
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one?
The IUPAC name of 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one (CID 135401116) is 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one.
What is the SMILES notation for 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one?
The canonical SMILES for 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one is CCOc1ccccc1Cn1cnc2nc(-c3cccc(F)c3)[nH]c(=O)c21.
What is the InChIKey of 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one?
The InChIKey is SODFMSXWDLQBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-2-27-16-9-4-3-6-14(16)11-25-12-22-19-17(25)20(26)24-18(23-19)13-7-5-8-15(21)10-13/h3-10,12H,2,11H2,1H3,(H,23,24,26).
What are the key properties of 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one?
7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one has a molecular weight of 364.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one is sourced from PubChem (CID 135401116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).