1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

C13H11FN4O2 — CID 141307151

IUPAC1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H11FN4O2/c1-17-11-10(15-7-16-11)12(19)18(13(17)20)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyBPMJTWBJMAYWSW-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.61
Rot. Bonds2

About 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 141307151) has the molecular formula C13H11FN4O2 and a molecular weight of 274.25 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
PubChem CID141307151
Molecular FormulaC13H11FN4O2
Molecular Weight274.25 g/mol
Exact Mass274.09
IUPAC Name1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H11FN4O2/c1-17-11-10(15-7-16-11)12(19)18(13(17)20)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyBPMJTWBJMAYWSW-UHFFFAOYSA-N
XLogP0.61
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide
CID 141079807
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 141079792
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 129249905
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
(7S)-9-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40941742

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (CID 141307151) is 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is BPMJTWBJMAYWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2/c1-17-11-10(15-7-16-11)12(19)18(13(17)20)6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 274.25 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 141307151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).