8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione

C12H8F2N4O2 — CID 114402968

IUPAC8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
SMILESCc1ccc(F)c(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1F
InChIInChI=1S/C12H8F2N4O2/c1-4-2-3-5(13)6(7(4)14)9-15-8-10(16-9)17-12(20)18-11(8)19/h2-3H,1H3,(H3,15,16,17,18,19,20)
InChIKeyLWWIDCSBLOOSTM-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.19
Rot. Bonds1

About 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione

8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402968) has the molecular formula C12H8F2N4O2 and a molecular weight of 278.22 g/mol. Its IUPAC name is 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
PubChem CID114402968
Molecular FormulaC12H8F2N4O2
Molecular Weight278.22 g/mol
Exact Mass278.06
IUPAC Name8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
SMILESCc1ccc(F)c(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1F
InChIInChI=1S/C12H8F2N4O2/c1-4-2-3-5(13)6(7(4)14)9-15-8-10(16-9)17-12(20)18-11(8)19/h2-3H,1H3,(H3,15,16,17,18,19,20)
InChIKeyLWWIDCSBLOOSTM-UHFFFAOYSA-N
XLogP1.19
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.19
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-(2,6-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 114402874
8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione
CID 114402824
8-(5-fluoro-2-pyridinyl)-3,7-dihydropurine-2,6-dione
CID 114402872
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
CID 115701685
8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402197
8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402276
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
CID 136980722
8-(2,4-dimethyl-1,3-oxazol-5-yl)-3,7-dihydropurine-2,6-dione
CID 114402898
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione (CID 114402968) is 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione is Cc1ccc(F)c(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1F.
What is the InChIKey of 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is LWWIDCSBLOOSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4O2/c1-4-2-3-5(13)6(7(4)14)9-15-8-10(16-9)17-12(20)18-11(8)19/h2-3H,1H3,(H3,15,16,17,18,19,20).
What are the key properties of 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 278.22 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).