8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

C13H10F2N4O2 — CID 115925795

IUPAC8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(Cc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C13H10F2N4O2/c1-19-11-10(12(20)18-13(19)21)16-9(17-11)5-6-2-3-7(14)8(15)4-6/h2-4H,5H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyXXRHXLRKHCKPTQ-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.82
Rot. Bonds2

About 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 115925795) has the molecular formula C13H10F2N4O2 and a molecular weight of 292.25 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
PubChem CID115925795
Molecular FormulaC13H10F2N4O2
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(Cc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C13H10F2N4O2/c1-19-11-10(12(20)18-13(19)21)16-9(17-11)5-6-2-3-7(14)8(15)4-6/h2-4H,5H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyXXRHXLRKHCKPTQ-UHFFFAOYSA-N
XLogP0.82
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione
CID 7008459
8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
CID 115765308
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 112688099
N-(2-aminoethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(2-phenylethyl)propanamide
CID 120885616
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
CID 103975199
N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 86867464

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (CID 115925795) is 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(Cc3ccc(F)c(F)c3)nc21.
What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is XXRHXLRKHCKPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O2/c1-19-11-10(12(20)18-13(19)21)16-9(17-11)5-6-2-3-7(14)8(15)4-6/h2-4H,5H2,1H3,(H,16,17)(H,18,20,21).
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 292.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 115925795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).