2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol

C13H26N6O4 — CID 90392515

IUPAC2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc(N)nc(NC(CC)(CO)CO)n1
InChIInChI=1S/C13H26N6O4/c1-3-12(5-20,6-21)18-10-15-9(14)16-11(17-10)19-13(4-2,7-22)8-23/h20-23H,3-8H2,1-2H3,(H4,14,15,16,17,18,19)
InChIKeyTTWRTFXNOCLTPM-UHFFFAOYSA-N
MW330.39 g/mol
LogP-1.46
Rot. Bonds10

About 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol

2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol (PubChem CID 90392515) has the molecular formula C13H26N6O4 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol
PubChem CID90392515
Molecular FormulaC13H26N6O4
Molecular Weight330.39 g/mol
Exact Mass330.20
IUPAC Name2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc(N)nc(NC(CC)(CO)CO)n1
InChIInChI=1S/C13H26N6O4/c1-3-12(5-20,6-21)18-10-15-9(14)16-11(17-10)19-13(4-2,7-22)8-23/h20-23H,3-8H2,1-2H3,(H4,14,15,16,17,18,19)
InChIKeyTTWRTFXNOCLTPM-UHFFFAOYSA-N
XLogP-1.46
TPSA169.67 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 5-1.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol (CID 90392515) is 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)Nc1nc(N)nc(NC(CC)(CO)CO)n1.
What is the InChIKey of 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol?
The InChIKey is TTWRTFXNOCLTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6O4/c1-3-12(5-20,6-21)18-10-15-9(14)16-11(17-10)19-13(4-2,7-22)8-23/h20-23H,3-8H2,1-2H3,(H4,14,15,16,17,18,19).
What are the key properties of 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol?
2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol has a molecular weight of 330.39 g/mol, XLogP of -1.46, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 90392515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).