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

C14H16N4O3S — CID 713450

IUPACmethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIInChI=1S/C14H16N4O3S/c1-18(2)12-15-13(17-14(16-12)22-4)21-10-7-5-9(6-8-10)11(19)20-3/h5-8H,1-4H3
InChIKeySQDUHNNBULODLI-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.24
Rot. Bonds5

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

methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 713450) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID713450
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Namemethyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIInChI=1S/C14H16N4O3S/c1-18(2)12-15-13(17-14(16-12)22-4)21-10-7-5-9(6-8-10)11(19)20-3/h5-8H,1-4H3
InChIKeySQDUHNNBULODLI-UHFFFAOYSA-N
XLogP2.24
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 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
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
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
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 methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate (CID 713450) is methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is SQDUHNNBULODLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-18(2)12-15-13(17-14(16-12)22-4)21-10-7-5-9(6-8-10)11(19)20-3/h5-8H,1-4H3.
What are the key properties of methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 320.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 713450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).