[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate

C22H18FN5O2S — CID 27012996

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate
SMILESNc1nc(COC(=O)CSc2ccc3ccccc3c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H18FN5O2S/c23-16-6-8-17(9-7-16)25-22-27-19(26-21(24)28-22)12-30-20(29)13-31-18-10-5-14-3-1-2-4-15(14)11-18/h1-11H,12-13H2,(H3,24,25,26,27,28)
InChIKeyBOGPSFPCZKKUGZ-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.33
Rot. Bonds7

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate (PubChem CID 27012996) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate
PubChem CID27012996
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate
SMILESNc1nc(COC(=O)CSc2ccc3ccccc3c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H18FN5O2S/c23-16-6-8-17(9-7-16)25-22-27-19(26-21(24)28-22)12-30-20(29)13-31-18-10-5-14-3-1-2-4-15(14)11-18/h1-11H,12-13H2,(H3,24,25,26,27,28)
InChIKeyBOGPSFPCZKKUGZ-UHFFFAOYSA-N
XLogP4.33
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate (CID 27012996) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate is Nc1nc(COC(=O)CSc2ccc3ccccc3c2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is BOGPSFPCZKKUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-16-6-8-17(9-7-16)25-22-27-19(26-21(24)28-22)12-30-20(29)13-31-18-10-5-14-3-1-2-4-15(14)11-18/h1-11H,12-13H2,(H3,24,25,26,27,28).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 435.48 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 27012996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).