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

C15H18N4O3S — CID 753419

IUPACmethyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1
InChIInChI=1S/C15H18N4O3S/c1-9(2)16-13-17-14(19-15(18-13)23-4)22-11-7-5-10(6-8-11)12(20)21-3/h5-9H,1-4H3,(H,16,17,18,19)
InChIKeyFDXQXSCHIZXDIE-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.99
Rot. Bonds6

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

methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 753419) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID753419
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Namemethyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1
InChIInChI=1S/C15H18N4O3S/c1-9(2)16-13-17-14(19-15(18-13)23-4)22-11-7-5-10(6-8-11)12(20)21-3/h5-9H,1-4H3,(H,16,17,18,19)
InChIKeyFDXQXSCHIZXDIE-UHFFFAOYSA-N
XLogP2.99
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 753419) is methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1.
What is the InChIKey of methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is FDXQXSCHIZXDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9(2)16-13-17-14(19-15(18-13)23-4)22-11-7-5-10(6-8-11)12(20)21-3/h5-9H,1-4H3,(H,16,17,18,19).
What are the key properties of methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 334.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 753419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).