ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate

C14H16N4O3S — CID 654452

IUPACethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(NC)nc(SC)n2)cc1
InChIInChI=1S/C14H16N4O3S/c1-4-20-11(19)9-5-7-10(8-6-9)21-13-16-12(15-2)17-14(18-13)22-3/h5-8H,4H2,1-3H3,(H,15,16,17,18)
InChIKeyVHYIEBVKLNADOA-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.60
Rot. Bonds6

About ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate

ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 654452) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID654452
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Nameethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(NC)nc(SC)n2)cc1
InChIInChI=1S/C14H16N4O3S/c1-4-20-11(19)9-5-7-10(8-6-9)21-13-16-12(15-2)17-14(18-13)22-3/h5-8H,4H2,1-3H3,(H,15,16,17,18)
InChIKeyVHYIEBVKLNADOA-UHFFFAOYSA-N
XLogP2.60
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (CID 654452) is ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2nc(NC)nc(SC)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is VHYIEBVKLNADOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-4-20-11(19)9-5-7-10(8-6-9)21-13-16-12(15-2)17-14(18-13)22-3/h5-8H,4H2,1-3H3,(H,15,16,17,18).
What are the key properties of ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 320.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 654452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).