7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione

C21H18BrFN4O3 — CID 3549128

IUPAC7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1F)n2Cc1ccccc1
InChIInChI=1S/C21H18BrFN4O3/c1-30-10-9-26-19-17(20(28)25-21(26)29)27(12-13-5-3-2-4-6-13)18(24-19)15-11-14(22)7-8-16(15)23/h2-8,11H,9-10,12H2,1H3,(H,25,28,29)
InChIKeyMYLWWEHFLZMYEF-UHFFFAOYSA-N
MW473.30 g/mol
LogP3.15
Rot. Bonds6

About 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione

7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione (PubChem CID 3549128) has the molecular formula C21H18BrFN4O3 and a molecular weight of 473.30 g/mol. Its IUPAC name is 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione
PubChem CID3549128
Molecular FormulaC21H18BrFN4O3
Molecular Weight473.30 g/mol
Exact Mass472.05
IUPAC Name7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1F)n2Cc1ccccc1
InChIInChI=1S/C21H18BrFN4O3/c1-30-10-9-26-19-17(20(28)25-21(26)29)27(12-13-5-3-2-4-6-13)18(24-19)15-11-14(22)7-8-16(15)23/h2-8,11H,9-10,12H2,1H3,(H,25,28,29)
InChIKeyMYLWWEHFLZMYEF-UHFFFAOYSA-N
XLogP3.15
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
CID 2998299
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
3-benzyl-8-[2-(difluoromethoxy)phenyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3655135
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
7-(2-methoxyethyl)-8-(4-methoxy-3-methylphenyl)-3-propylpurine-2,6-dione
CID 17433874
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
CID 82465458
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
8-(4-ethylphenyl)-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione
CID 17407526
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
8-(aminomethyl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
CID 82465449

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione (CID 3549128) is 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione is COCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1F)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione?
The InChIKey is MYLWWEHFLZMYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O3/c1-30-10-9-26-19-17(20(28)25-21(26)29)27(12-13-5-3-2-4-6-13)18(24-19)15-11-14(22)7-8-16(15)23/h2-8,11H,9-10,12H2,1H3,(H,25,28,29).
What are the key properties of 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione?
7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione has a molecular weight of 473.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione is sourced from PubChem (CID 3549128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).