2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid

C15H16N6O8S — CID 67921995

IUPAC2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid
SMILESCCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2cc(C(=O)O)ccc2C(=O)O)n1
InChIInChI=1S/C15H16N6O8S/c1-3-29-15-19-12(16-2)17-13(20-15)18-14(26)21-30(27,28)9-6-7(10(22)23)4-5-8(9)11(24)25/h4-6H,3H2,1-2H3,(H,22,23)(H,24,25)(H3,16,17,18,19,20,21,26)
InChIKeyFPYJDOQUNDINQY-UHFFFAOYSA-N
MW440.39 g/mol
LogP0.22
Rot. Bonds8

About 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid

2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid (PubChem CID 67921995) has the molecular formula C15H16N6O8S and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid.

Molecular Properties

Compound Name2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid
PubChem CID67921995
Molecular FormulaC15H16N6O8S
Molecular Weight440.39 g/mol
Exact Mass440.08
IUPAC Name2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid
SMILESCCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2cc(C(=O)O)ccc2C(=O)O)n1
InChIInChI=1S/C15H16N6O8S/c1-3-29-15-19-12(16-2)17-13(20-15)18-14(26)21-30(27,28)9-6-7(10(22)23)4-5-8(9)11(24)25/h4-6H,3H2,1-2H3,(H,22,23)(H,24,25)(H3,16,17,18,19,20,21,26)
InChIKeyFPYJDOQUNDINQY-UHFFFAOYSA-N
XLogP0.22
TPSA209.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid?
The IUPAC name of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid (CID 67921995) is 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid.
What is the SMILES notation for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid?
The canonical SMILES for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid is CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2cc(C(=O)O)ccc2C(=O)O)n1.
What is the InChIKey of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid?
The InChIKey is FPYJDOQUNDINQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O8S/c1-3-29-15-19-12(16-2)17-13(20-15)18-14(26)21-30(27,28)9-6-7(10(22)23)4-5-8(9)11(24)25/h4-6H,3H2,1-2H3,(H,22,23)(H,24,25)(H3,16,17,18,19,20,21,26).
What are the key properties of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid?
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid has a molecular weight of 440.39 g/mol, XLogP of 0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]terephthalic acid is sourced from PubChem (CID 67921995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).