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

C15H18N4O3S — CID 895539

IUPACethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIInChI=1S/C15H18N4O3S/c1-5-21-12(20)10-6-8-11(9-7-10)22-14-16-13(19(2)3)17-15(18-14)23-4/h6-9H,5H2,1-4H3
InChIKeyKMGBZJVYWMTNGB-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.63
Rot. Bonds6

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

ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 895539) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID895539
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Nameethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIInChI=1S/C15H18N4O3S/c1-5-21-12(20)10-6-8-11(9-7-10)22-14-16-13(19(2)3)17-15(18-14)23-4/h6-9H,5H2,1-4H3
InChIKeyKMGBZJVYWMTNGB-UHFFFAOYSA-N
XLogP2.63
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate with MolForge

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Related Compounds

4-(4-Ethylamino-6-methylsulfanyl-[1,3,5]triazin-2-yloxy)-benzoic acid methyl ester
CID 646307
Methyl 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 742830
Methyl 2-{[4-(methylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy}benzoate
CID 694923
Methyl 4-{[4-amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 969719
4-[[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]benzoic acid methyl ester
CID 1302670
Methyl 4-{[4-(diethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 2243514
2-[4-[[4,6-Bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium
CID 91885433
Methyl 4-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 742833
Methyl 4-{[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}benzoate
CID 805286
2-Amino-2-oxoethyl 4-{[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}benzoate
CID 3243755
Ethyl 4-{[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 646098
4-(4-Dimethylamino-6-isopropylamino-[1,3,5]triazin-2-yloxy)-benzoic acid methyl ester
CID 647596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (CID 895539) is ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is KMGBZJVYWMTNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-5-21-12(20)10-6-8-11(9-7-10)22-14-16-13(19(2)3)17-15(18-14)23-4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 334.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 895539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).