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

C13H14N4O3S — CID 750970

IUPACmethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1
InChIInChI=1S/C13H14N4O3S/c1-14-11-15-12(17-13(16-11)21-3)20-9-6-4-8(5-7-9)10(18)19-2/h4-7H,1-3H3,(H,14,15,16,17)
InChIKeySIUPKCLIHKINBJ-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.21
Rot. Bonds5

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

methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 750970) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID750970
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Namemethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1
InChIInChI=1S/C13H14N4O3S/c1-14-11-15-12(17-13(16-11)21-3)20-9-6-4-8(5-7-9)10(18)19-2/h4-7H,1-3H3,(H,14,15,16,17)
InChIKeySIUPKCLIHKINBJ-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 4-[[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
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
Ethyl 4-{[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy}benzoate
CID 895539
Methyl 4-{[4-amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 969719
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
Ethyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
CID 654452
Ethyl 4-{[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}benzoate
CID 697670

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (CID 750970) is methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is CNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1.
What is the InChIKey of methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is SIUPKCLIHKINBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-14-11-15-12(17-13(16-11)21-3)20-9-6-4-8(5-7-9)10(18)19-2/h4-7H,1-3H3,(H,14,15,16,17).
What are the key properties of methyl 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[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 4-[[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 750970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).