butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol

C9H18N6O3 — CID 54125214

IUPACbutoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol
SMILESCCCCOC(O)(Nc1nc(N)nc(N)n1)OC
InChIInChI=1S/C9H18N6O3/c1-3-4-5-18-9(16,17-2)15-8-13-6(10)12-7(11)14-8/h16H,3-5H2,1-2H3,(H5,10,11,12,13,14,15)
InChIKeyNQLYPLRKENGBPY-UHFFFAOYSA-N
MW258.28 g/mol
LogP-0.49
Rot. Bonds7

About butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol

butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol (PubChem CID 54125214) has the molecular formula C9H18N6O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol.

Molecular Properties

Compound Namebutoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol
PubChem CID54125214
Molecular FormulaC9H18N6O3
Molecular Weight258.28 g/mol
Exact Mass258.14
IUPAC Namebutoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol
SMILESCCCCOC(O)(Nc1nc(N)nc(N)n1)OC
InChIInChI=1S/C9H18N6O3/c1-3-4-5-18-9(16,17-2)15-8-13-6(10)12-7(11)14-8/h16H,3-5H2,1-2H3,(H5,10,11,12,13,14,15)
InChIKeyNQLYPLRKENGBPY-UHFFFAOYSA-N
XLogP-0.49
TPSA141.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol?
The IUPAC name of butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol (CID 54125214) is butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol.
What is the SMILES notation for butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol?
The canonical SMILES for butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol is CCCCOC(O)(Nc1nc(N)nc(N)n1)OC.
What is the InChIKey of butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol?
The InChIKey is NQLYPLRKENGBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O3/c1-3-4-5-18-9(16,17-2)15-8-13-6(10)12-7(11)14-8/h16H,3-5H2,1-2H3,(H5,10,11,12,13,14,15).
What are the key properties of butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol?
butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol has a molecular weight of 258.28 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-methoxymethanol is sourced from PubChem (CID 54125214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).