9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione

C12H9FN4O2 — CID 174428875

IUPAC9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(Cc3cccc(F)c3)c2[nH]1
InChIInChI=1S/C12H9FN4O2/c13-8-3-1-2-7(4-8)5-17-6-14-9-10(17)15-12(19)16-11(9)18/h1-4,6H,5H2,(H2,15,16,18,19)
InChIKeyHYWCVKNFBNKSSE-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.60
Rot. Bonds2

About 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione

9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione (PubChem CID 174428875) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione
PubChem CID174428875
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(Cc3cccc(F)c3)c2[nH]1
InChIInChI=1S/C12H9FN4O2/c13-8-3-1-2-7(4-8)5-17-6-14-9-10(17)15-12(19)16-11(9)18/h1-4,6H,5H2,(H2,15,16,18,19)
InChIKeyHYWCVKNFBNKSSE-UHFFFAOYSA-N
XLogP0.60
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
CID 174959582
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate
CID 91451712
5-bromo-3-[(3-fluorophenyl)methyl]-6-hydroxypyrimidin-4-one
CID 135737352
5-bromo-6-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
CID 21089595
9-(3-methylbutyl)-3H-purine-2,6-dione
CID 57008768
3-[(3-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18195406
1-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 20888514
3-amino-1-[(3-fluorophenyl)methyl]pyridin-2-one
CID 62101796
7-fluoro-3-[[3-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]phenyl]methyl]quinazolin-4-one
CID 27076082
3-chloro-1-[(3-fluorophenyl)methyl]pyrazin-2-one
CID 114561720
5-bromo-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090133

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione?
The IUPAC name of 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione (CID 174428875) is 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione?
The canonical SMILES for 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione is O=c1[nH]c(=O)c2ncn(Cc3cccc(F)c3)c2[nH]1.
What is the InChIKey of 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione?
The InChIKey is HYWCVKNFBNKSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c13-8-3-1-2-7(4-8)5-17-6-14-9-10(17)15-12(19)16-11(9)18/h1-4,6H,5H2,(H2,15,16,18,19).
What are the key properties of 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione?
9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione has a molecular weight of 260.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 174428875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).