2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid

C14H27N7O6S — CID 22942484

IUPAC2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C14H27N7O6S/c1-2-9-28(26,27)17-3-5-21(6-8-23)14-19-12(15-4-7-22)18-13(20-14)16-10-11(24)25/h17,22-23H,2-10H2,1H3,(H,24,25)(H2,15,16,18,19,20)
InChIKeyGMIUXSONJSUARZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP-2.10
Rot. Bonds15

About 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid

2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 22942484) has the molecular formula C14H27N7O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID22942484
Molecular FormulaC14H27N7O6S
Molecular Weight421.48 g/mol
Exact Mass421.17
IUPAC Name2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C14H27N7O6S/c1-2-9-28(26,27)17-3-5-21(6-8-23)14-19-12(15-4-7-22)18-13(20-14)16-10-11(24)25/h17,22-23H,2-10H2,1H3,(H,24,25)(H2,15,16,18,19,20)
InChIKeyGMIUXSONJSUARZ-UHFFFAOYSA-N
XLogP-2.10
TPSA189.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500421.48
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid (CID 22942484) is 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid is CCCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(NCC(=O)O)n1.
What is the InChIKey of 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is GMIUXSONJSUARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O6S/c1-2-9-28(26,27)17-3-5-21(6-8-23)14-19-12(15-4-7-22)18-13(20-14)16-10-11(24)25/h17,22-23H,2-10H2,1H3,(H,24,25)(H2,15,16,18,19,20).
What are the key properties of 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid?
2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 421.48 g/mol, XLogP of -2.10, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 22942484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).