1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one

C16H13F5N4OS — CID 69438844

IUPAC1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)c(F)c3)c(SCCCC(F)(F)F)nc21
InChIInChI=1S/C16H13F5N4OS/c1-24-8-22-12-13(24)23-15(27-6-2-5-16(19,20)21)25(14(12)26)9-3-4-10(17)11(18)7-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyUCLJKICFHRIXDW-UHFFFAOYSA-N
MW404.36 g/mol
LogP3.83
Rot. Bonds5

About 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one

1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one (PubChem CID 69438844) has the molecular formula C16H13F5N4OS and a molecular weight of 404.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one
PubChem CID69438844
Molecular FormulaC16H13F5N4OS
Molecular Weight404.36 g/mol
Exact Mass404.07
IUPAC Name1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)c(F)c3)c(SCCCC(F)(F)F)nc21
InChIInChI=1S/C16H13F5N4OS/c1-24-8-22-12-13(24)23-15(27-6-2-5-16(19,20)21)25(14(12)26)9-3-4-10(17)11(18)7-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyUCLJKICFHRIXDW-UHFFFAOYSA-N
XLogP3.83
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 69438991
1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 87892177
1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
CID 87320853
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
CID 69078608
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one
CID 69439549
1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one
CID 24957893
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 69440529
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097
1,2,9-trimethylpurin-6-one
CID 59886903
1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one?
The IUPAC name of 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one (CID 69438844) is 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one is Cn1cnc2c(=O)n(-c3ccc(F)c(F)c3)c(SCCCC(F)(F)F)nc21.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one?
The InChIKey is UCLJKICFHRIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4OS/c1-24-8-22-12-13(24)23-15(27-6-2-5-16(19,20)21)25(14(12)26)9-3-4-10(17)11(18)7-9/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one?
1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one has a molecular weight of 404.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one is sourced from PubChem (CID 69438844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).