4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

C21H19FN4O3S — CID 66575734

IUPAC4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCC#CCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C21H19FN4O3S/c1-3-4-10-29-19-12-16(22)8-9-18(19)20-23-14-24-21(26-20)25-17-7-5-6-15(11-17)13-30(2,27)28/h5-9,11-12,14H,10,13H2,1-2H3,(H,23,24,25,26)
InChIKeyQPQQBZCCFZKRGL-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.37
Rot. Bonds7

About 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66575734) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66575734
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCC#CCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C21H19FN4O3S/c1-3-4-10-29-19-12-16(22)8-9-18(19)20-23-14-24-21(26-20)25-17-7-5-6-15(11-17)13-30(2,27)28/h5-9,11-12,14H,10,13H2,1-2H3,(H,23,24,25,26)
InChIKeyQPQQBZCCFZKRGL-UHFFFAOYSA-N
XLogP3.37
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576135
4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575973
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 77146837
4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618282
4-[2-(2-cyclohexylethoxy)-4-fluorophenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575735
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576285
N-[3-(tert-butylsulfonylmethyl)phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 66576431
4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576515
N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 163635741
[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
CID 71617805
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618467
1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
CID 71618136

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66575734) is 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CC#CCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is QPQQBZCCFZKRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-3-4-10-29-19-12-16(22)8-9-18(19)20-23-14-24-21(26-20)25-17-7-5-6-15(11-17)13-30(2,27)28/h5-9,11-12,14H,10,13H2,1-2H3,(H,23,24,25,26).
What are the key properties of 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 426.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66575734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).