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

C19H18FN5O2S — CID 7631591

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)CSc3ccccc3F)n2)cc1
InChIInChI=1S/C19H18FN5O2S/c1-12-6-8-13(9-7-12)22-19-24-16(23-18(21)25-19)10-27-17(26)11-28-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H3,21,22,23,24,25)
InChIKeySSUSSQDOAXDECS-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.48
Rot. Bonds7

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7631591) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7631591
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)CSc3ccccc3F)n2)cc1
InChIInChI=1S/C19H18FN5O2S/c1-12-6-8-13(9-7-12)22-19-24-16(23-18(21)25-19)10-27-17(26)11-28-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H3,21,22,23,24,25)
InChIKeySSUSSQDOAXDECS-UHFFFAOYSA-N
XLogP3.48
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.48
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-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate (CID 7631591) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate is Cc1ccc(Nc2nc(N)nc(COC(=O)CSc3ccccc3F)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is SSUSSQDOAXDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-12-6-8-13(9-7-12)22-19-24-16(23-18(21)25-19)10-27-17(26)11-28-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 399.45 g/mol, XLogP of 3.48, 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-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7631591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).