3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one

C11H9F2N3OS — CID 62939588

IUPAC3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one
SMILESCn1ccnc(Sc2c(F)cc(N)cc2F)c1=O
InChIInChI=1S/C11H9F2N3OS/c1-16-3-2-15-10(11(16)17)18-9-7(12)4-6(14)5-8(9)13/h2-5H,14H2,1H3
InChIKeyDBXYYXPIGRFYAF-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.79
Rot. Bonds2

About 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one

3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one (PubChem CID 62939588) has the molecular formula C11H9F2N3OS and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one
PubChem CID62939588
Molecular FormulaC11H9F2N3OS
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one
SMILESCn1ccnc(Sc2c(F)cc(N)cc2F)c1=O
InChIInChI=1S/C11H9F2N3OS/c1-16-3-2-15-10(11(16)17)18-9-7(12)4-6(14)5-8(9)13/h2-5H,14H2,1H3
InChIKeyDBXYYXPIGRFYAF-UHFFFAOYSA-N
XLogP1.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one?
The IUPAC name of 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one (CID 62939588) is 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one.
What is the SMILES notation for 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one?
The canonical SMILES for 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one is Cn1ccnc(Sc2c(F)cc(N)cc2F)c1=O.
What is the InChIKey of 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one?
The InChIKey is DBXYYXPIGRFYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3OS/c1-16-3-2-15-10(11(16)17)18-9-7(12)4-6(14)5-8(9)13/h2-5H,14H2,1H3.
What are the key properties of 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one?
3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one has a molecular weight of 269.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,6-difluorophenyl)sulfanyl-1-methylpyrazin-2-one is sourced from PubChem (CID 62939588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).