2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

C12H9FN4OS — CID 135509365

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2nc[nH]c12
InChIInChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18)
InChIKeyRUAIUVGHNUUWCI-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.08
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (PubChem CID 135509365) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
PubChem CID135509365
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2nc[nH]c12
InChIInChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18)
InChIKeyRUAIUVGHNUUWCI-UHFFFAOYSA-N
XLogP2.08
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135657664
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
2-[(4-fluorophenyl)methylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 705087
N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135999042
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (CID 135509365) is 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is O=c1[nH]c(SCc2ccc(F)cc2)nc2nc[nH]c12.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The InChIKey is RUAIUVGHNUUWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one has a molecular weight of 276.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135509365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).