2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide

C17H14F2N4O3S — CID 148602267

IUPAC2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccccc1SNc1nc(OCc2ccc(F)cc2)ncc1F
InChIInChI=1S/C17H14F2N4O3S/c18-12-7-5-11(6-8-12)10-26-17-20-9-13(19)16(21-17)22-27-15-4-2-1-3-14(15)23(24)25/h1-9,23-24H,10H2,(H,20,21,22)
InChIKeyNCSVCEFFGRICAO-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.86
Rot. Bonds7

About 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide

2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide (PubChem CID 148602267) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide
PubChem CID148602267
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccccc1SNc1nc(OCc2ccc(F)cc2)ncc1F
InChIInChI=1S/C17H14F2N4O3S/c18-12-7-5-11(6-8-12)10-26-17-20-9-13(19)16(21-17)22-27-15-4-2-1-3-14(15)23(24)25/h1-9,23-24H,10H2,(H,20,21,22)
InChIKeyNCSVCEFFGRICAO-UHFFFAOYSA-N
XLogP2.86
TPSA94.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-2-(2-fluorophenyl)hydrazine
CID 59160653
prop-1-en-2-yl N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]carbamate
CID 118311806
N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]propane-2-sulfonamide
CID 59160578
N-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]formamide;2-methylpropane
CID 143838946
5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-amine;5-fluoro-2-[(4-fluorophenyl)methoxy]-N-triethylsilylpyrimidin-4-amine
CID 160828403
5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine
CID 118312671
5-fluoro-2-[(4-fluorophenyl)methoxy]-N'-hydroxypyrimidine-4-carboximidamide
CID 173099572
1-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-1-[[2-(iodomethyl)phenyl]methyl]hydrazine
CID 89165338
N-ethyl-5-fluoro-2-[(4-fluorophenyl)methoxy]-N-methylpyrimidin-4-amine
CID 59160754
[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]oxyphosphonamidic acid
CID 151140451
2-[(4-fluorophenyl)methoxy]pyrimidine
CID 126953834
N-[5-fluoro-2-[(4-methylphenyl)methoxy]pyrimidin-4-yl]ethanesulfonamide
CID 59160617

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide (CID 148602267) is 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide is [O-][NH+](O)c1ccccc1SNc1nc(OCc2ccc(F)cc2)ncc1F.
What is the InChIKey of 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide?
The InChIKey is NCSVCEFFGRICAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c18-12-7-5-11(6-8-12)10-26-17-20-9-13(19)16(21-17)22-27-15-4-2-1-3-14(15)23(24)25/h1-9,23-24H,10H2,(H,20,21,22).
What are the key properties of 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide?
2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide has a molecular weight of 392.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]amino]sulfanyl-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 148602267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).