methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate

C16H16N6O2S — CID 12659001

IUPACmethyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCCc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C16H16N6O2S/c1-24-15(23)9-2-4-11(5-3-9)25-7-6-10-8-19-14-12(20-10)13(17)21-16(18)22-14/h2-5,8H,6-7H2,1H3,(H4,17,18,19,21,22)
InChIKeyNHPOFMMJDAXFMC-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.71
Rot. Bonds5

About methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate

methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate (PubChem CID 12659001) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate
PubChem CID12659001
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Namemethyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCCc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C16H16N6O2S/c1-24-15(23)9-2-4-11(5-3-9)25-7-6-10-8-19-14-12(20-10)13(17)21-16(18)22-14/h2-5,8H,6-7H2,1H3,(H4,17,18,19,21,22)
InChIKeyNHPOFMMJDAXFMC-UHFFFAOYSA-N
XLogP1.71
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate?
The IUPAC name of methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate (CID 12659001) is methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate?
The canonical SMILES for methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate is COC(=O)c1ccc(SCCc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate?
The InChIKey is NHPOFMMJDAXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-24-15(23)9-2-4-11(5-3-9)25-7-6-10-8-19-14-12(20-10)13(17)21-16(18)22-14/h2-5,8H,6-7H2,1H3,(H4,17,18,19,21,22).
What are the key properties of methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate?
methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate has a molecular weight of 356.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate is sourced from PubChem (CID 12659001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).