1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol

C12H21N11O — CID 21091299

IUPAC1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol
SMILESCC(O)N(CCc1nc(N)nc(N)n1)CCc1nc(N)nc(N)n1
InChIInChI=1S/C12H21N11O/c1-6(24)23(4-2-7-17-9(13)21-10(14)18-7)5-3-8-19-11(15)22-12(16)20-8/h6,24H,2-5H2,1H3,(H4,13,14,17,18,21)(H4,15,16,19,20,22)
InChIKeyFDKNCSDONDZVJT-UHFFFAOYSA-N
MW335.38 g/mol
LogP-2.19
Rot. Bonds7

About 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol

1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol (PubChem CID 21091299) has the molecular formula C12H21N11O and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol.

Molecular Properties

Compound Name1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol
PubChem CID21091299
Molecular FormulaC12H21N11O
Molecular Weight335.38 g/mol
Exact Mass335.19
IUPAC Name1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol
SMILESCC(O)N(CCc1nc(N)nc(N)n1)CCc1nc(N)nc(N)n1
InChIInChI=1S/C12H21N11O/c1-6(24)23(4-2-7-17-9(13)21-10(14)18-7)5-3-8-19-11(15)22-12(16)20-8/h6,24H,2-5H2,1H3,(H4,13,14,17,18,21)(H4,15,16,19,20,22)
InChIKeyFDKNCSDONDZVJT-UHFFFAOYSA-N
XLogP-2.19
TPSA204.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol?
The IUPAC name of 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol (CID 21091299) is 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol.
What is the SMILES notation for 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol?
The canonical SMILES for 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol is CC(O)N(CCc1nc(N)nc(N)n1)CCc1nc(N)nc(N)n1.
What is the InChIKey of 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol?
The InChIKey is FDKNCSDONDZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N11O/c1-6(24)23(4-2-7-17-9(13)21-10(14)18-7)5-3-8-19-11(15)22-12(16)20-8/h6,24H,2-5H2,1H3,(H4,13,14,17,18,21)(H4,15,16,19,20,22).
What are the key properties of 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol?
1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol has a molecular weight of 335.38 g/mol, XLogP of -2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]amino]ethanol is sourced from PubChem (CID 21091299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).