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

C22H19N5O2S — CID 7593637

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
SMILESNc1nc(COC(=O)CSc2ccc3ccccc3c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H19N5O2S/c23-21-25-19(26-22(27-21)24-17-8-2-1-3-9-17)13-29-20(28)14-30-18-11-10-15-6-4-5-7-16(15)12-18/h1-12H,13-14H2,(H3,23,24,25,26,27)
InChIKeyWFRKJDUCQCSTCB-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.19
Rot. Bonds7

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate (PubChem CID 7593637) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
PubChem CID7593637
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
SMILESNc1nc(COC(=O)CSc2ccc3ccccc3c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H19N5O2S/c23-21-25-19(26-22(27-21)24-17-8-2-1-3-9-17)13-29-20(28)14-30-18-11-10-15-6-4-5-7-16(15)12-18/h1-12H,13-14H2,(H3,23,24,25,26,27)
InChIKeyWFRKJDUCQCSTCB-UHFFFAOYSA-N
XLogP4.19
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate (CID 7593637) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate is Nc1nc(COC(=O)CSc2ccc3ccccc3c2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is WFRKJDUCQCSTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c23-21-25-19(26-22(27-21)24-17-8-2-1-3-9-17)13-29-20(28)14-30-18-11-10-15-6-4-5-7-16(15)12-18/h1-12H,13-14H2,(H3,23,24,25,26,27).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 417.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 7593637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).