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

C14H16N4O3S — CID 646307

IUPACmethyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1
InChIInChI=1S/C14H16N4O3S/c1-4-15-12-16-13(18-14(17-12)22-3)21-10-7-5-9(6-8-10)11(19)20-2/h5-8H,4H2,1-3H3,(H,15,16,17,18)
InChIKeyOJCLHYBCZYCJGR-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.60
Rot. Bonds6

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

methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 646307) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID646307
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Namemethyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1
InChIInChI=1S/C14H16N4O3S/c1-4-15-12-16-13(18-14(17-12)22-3)21-10-7-5-9(6-8-10)11(19)20-2/h5-8H,4H2,1-3H3,(H,15,16,17,18)
InChIKeyOJCLHYBCZYCJGR-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 methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (CID 646307) is methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1.
What is the InChIKey of methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is OJCLHYBCZYCJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-4-15-12-16-13(18-14(17-12)22-3)21-10-7-5-9(6-8-10)11(19)20-2/h5-8H,4H2,1-3H3,(H,15,16,17,18).
What are the key properties of methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-(ethylamino)-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 methyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 646307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).