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

C13H14N4O3S — CID 694923

IUPACmethyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCNc1nc(Oc2ccccc2C(=O)OC)nc(SC)n1
InChIInChI=1S/C13H14N4O3S/c1-14-11-15-12(17-13(16-11)21-3)20-9-7-5-4-6-8(9)10(18)19-2/h4-7H,1-3H3,(H,14,15,16,17)
InChIKeyODJADQKDRVALJE-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.21
Rot. Bonds5

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

methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 694923) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID694923
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Namemethyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCNc1nc(Oc2ccccc2C(=O)OC)nc(SC)n1
InChIInChI=1S/C13H14N4O3S/c1-14-11-15-12(17-13(16-11)21-3)20-9-7-5-4-6-8(9)10(18)19-2/h4-7H,1-3H3,(H,14,15,16,17)
InChIKeyODJADQKDRVALJE-UHFFFAOYSA-N
XLogP2.21
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(methylamino)-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
Ethyl 4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 895539
Ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
CID 654452
Methyl 4-{[4-(methylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 750970
Methyl 4-{[4-(isopropylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy}benzoate
CID 753419
4-[[4-(Ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy]benzoic acid ethyl ester
CID 797071
Methyl 4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 713450
Methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoate
CID 4159286
Dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoate
CID 21759830
Methyl 2-{[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 2275598
2-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 4159214
2-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid
CID 107016452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (CID 694923) is methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is CNc1nc(Oc2ccccc2C(=O)OC)nc(SC)n1.
What is the InChIKey of methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is ODJADQKDRVALJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-14-11-15-12(17-13(16-11)21-3)20-9-7-5-4-6-8(9)10(18)19-2/h4-7H,1-3H3,(H,14,15,16,17).
What are the key properties of methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 306.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 694923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).