ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate

C14H18N6O4S — CID 56643162

IUPACethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate
SMILESCCOC(=O)COc1ccc(Oc2nc(SC)nc(N(C)C)n2)nn1
InChIInChI=1S/C14H18N6O4S/c1-5-22-11(21)8-23-9-6-7-10(19-18-9)24-13-15-12(20(2)3)16-14(17-13)25-4/h6-7H,5,8H2,1-4H3
InChIKeySFELRPYOFPWKKI-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.18
Rot. Bonds8

About ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate

ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate (PubChem CID 56643162) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate
PubChem CID56643162
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Nameethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate
SMILESCCOC(=O)COc1ccc(Oc2nc(SC)nc(N(C)C)n2)nn1
InChIInChI=1S/C14H18N6O4S/c1-5-22-11(21)8-23-9-6-7-10(19-18-9)24-13-15-12(20(2)3)16-14(17-13)25-4/h6-7H,5,8H2,1-4H3
InChIKeySFELRPYOFPWKKI-UHFFFAOYSA-N
XLogP1.18
TPSA112.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate (CID 56643162) is ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate is CCOC(=O)COc1ccc(Oc2nc(SC)nc(N(C)C)n2)nn1.
What is the InChIKey of ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate?
The InChIKey is SFELRPYOFPWKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c1-5-22-11(21)8-23-9-6-7-10(19-18-9)24-13-15-12(20(2)3)16-14(17-13)25-4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate?
ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate has a molecular weight of 366.40 g/mol, XLogP of 1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]pyridazin-3-yl]oxyacetate is sourced from PubChem (CID 56643162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).