[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate

C20H20FN5O2S — CID 7603434

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CSc2ccccc2F)n1
InChIInChI=1S/C20H20FN5O2S/c1-2-13-7-3-5-9-15(13)23-20-25-17(24-19(22)26-20)11-28-18(27)12-29-16-10-6-4-8-14(16)21/h3-10H,2,11-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyDCEDUGASAFWCNI-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.73
Rot. Bonds8

About [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7603434) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7603434
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)CSc2ccccc2F)n1
InChIInChI=1S/C20H20FN5O2S/c1-2-13-7-3-5-9-15(13)23-20-25-17(24-19(22)26-20)11-28-18(27)12-29-16-10-6-4-8-14(16)21/h3-10H,2,11-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyDCEDUGASAFWCNI-UHFFFAOYSA-N
XLogP3.73
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate (CID 7603434) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate is CCc1ccccc1Nc1nc(N)nc(COC(=O)CSc2ccccc2F)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is DCEDUGASAFWCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-2-13-7-3-5-9-15(13)23-20-25-17(24-19(22)26-20)11-28-18(27)12-29-16-10-6-4-8-14(16)21/h3-10H,2,11-12H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 413.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7603434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).