8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione

C11H6BrFN4O2 — CID 115701685

IUPAC8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3ccc(Br)c(F)c3)nc2[nH]1
InChIInChI=1S/C11H6BrFN4O2/c12-5-2-1-4(3-6(5)13)8-14-7-9(15-8)16-11(19)17-10(7)18/h1-3H,(H3,14,15,16,17,18,19)
InChIKeyXIITZLWNACIUDC-UHFFFAOYSA-N
MW325.10 g/mol
LogP1.51
Rot. Bonds1

About 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione

8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione (PubChem CID 115701685) has the molecular formula C11H6BrFN4O2 and a molecular weight of 325.10 g/mol. Its IUPAC name is 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
PubChem CID115701685
Molecular FormulaC11H6BrFN4O2
Molecular Weight325.10 g/mol
Exact Mass323.97
IUPAC Name8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3ccc(Br)c(F)c3)nc2[nH]1
InChIInChI=1S/C11H6BrFN4O2/c12-5-2-1-4(3-6(5)13)8-14-7-9(15-8)16-11(19)17-10(7)18/h1-3H,(H3,14,15,16,17,18,19)
InChIKeyXIITZLWNACIUDC-UHFFFAOYSA-N
XLogP1.51
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.10
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402968
8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402276
8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402436
8-(2,3-dihydro-1-benzofuran-5-yl)-3,7-dihydropurine-2,6-dione
CID 115600454
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427
8-(5-fluoro-2-pyridinyl)-3,7-dihydropurine-2,6-dione
CID 114402872
8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
CID 91126174
5-bromo-2-(4-bromo-3-fluorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730044
8-(2,4-dihydroxyphenyl)-3,7-dihydropurine-2,6-dione
CID 136903882

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione (CID 115701685) is 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(-c3ccc(Br)c(F)c3)nc2[nH]1.
What is the InChIKey of 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is XIITZLWNACIUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN4O2/c12-5-2-1-4(3-6(5)13)8-14-7-9(15-8)16-11(19)17-10(7)18/h1-3H,(H3,14,15,16,17,18,19).
What are the key properties of 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione?
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 325.10 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 115701685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).