1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol

C15H30N6O9 — CID 22915577

IUPAC1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)Nc1nc(NC(O)C(OC)OC)nc(NC(O)C(OC)OC)n1
InChIInChI=1S/C15H30N6O9/c1-25-10(26-2)7(22)16-13-19-14(17-8(23)11(27-3)28-4)21-15(20-13)18-9(24)12(29-5)30-6/h7-12,22-24H,1-6H3,(H3,16,17,18,19,20,21)
InChIKeyPKHFATMKDARGLK-UHFFFAOYSA-N
MW438.44 g/mol
LogP-2.08
Rot. Bonds15

About 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol

1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol (PubChem CID 22915577) has the molecular formula C15H30N6O9 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol.

Molecular Properties

Compound Name1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol
PubChem CID22915577
Molecular FormulaC15H30N6O9
Molecular Weight438.44 g/mol
Exact Mass438.21
IUPAC Name1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)Nc1nc(NC(O)C(OC)OC)nc(NC(O)C(OC)OC)n1
InChIInChI=1S/C15H30N6O9/c1-25-10(26-2)7(22)16-13-19-14(17-8(23)11(27-3)28-4)21-15(20-13)18-9(24)12(29-5)30-6/h7-12,22-24H,1-6H3,(H3,16,17,18,19,20,21)
InChIKeyPKHFATMKDARGLK-UHFFFAOYSA-N
XLogP-2.08
TPSA190.83 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.44
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol?
The IUPAC name of 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol (CID 22915577) is 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol.
What is the SMILES notation for 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol?
The canonical SMILES for 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol is COC(OC)C(O)Nc1nc(NC(O)C(OC)OC)nc(NC(O)C(OC)OC)n1.
What is the InChIKey of 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol?
The InChIKey is PKHFATMKDARGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O9/c1-25-10(26-2)7(22)16-13-19-14(17-8(23)11(27-3)28-4)21-15(20-13)18-9(24)12(29-5)30-6/h7-12,22-24H,1-6H3,(H3,16,17,18,19,20,21).
What are the key properties of 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol?
1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol has a molecular weight of 438.44 g/mol, XLogP of -2.08, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[(1-hydroxy-2,2-dimethoxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethoxyethanol is sourced from PubChem (CID 22915577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).