4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate

C8H14BF4N5O2 — CID 135570689

IUPAC4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate
SMILESC[N+]1(c2nc(N)nc(=O)[nH]2)CCOCC1.F[B-](F)(F)F
InChIInChI=1S/C8H13N5O2.BF4/c1-13(2-4-15-5-3-13)7-10-6(9)11-8(14)12-7;2-1(3,4)5/h2-5H2,1H3,(H2-,9,10,11,12,14);/q;-1/p+1
InChIKeyQLJGYHNOHMFBRK-UHFFFAOYSA-O
MW299.04 g/mol
LogP0.01
Rot. Bonds1

About 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate

4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate (PubChem CID 135570689) has the molecular formula C8H14BF4N5O2 and a molecular weight of 299.04 g/mol. Its IUPAC name is 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate.

Molecular Properties

Compound Name4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate
PubChem CID135570689
Molecular FormulaC8H14BF4N5O2
Molecular Weight299.04 g/mol
Exact Mass299.12
IUPAC Name4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate
SMILESC[N+]1(c2nc(N)nc(=O)[nH]2)CCOCC1.F[B-](F)(F)F
InChIInChI=1S/C8H13N5O2.BF4/c1-13(2-4-15-5-3-13)7-10-6(9)11-8(14)12-7;2-1(3,4)5/h2-5H2,1H3,(H2-,9,10,11,12,14);/q;-1/p+1
InChIKeyQLJGYHNOHMFBRK-UHFFFAOYSA-O
XLogP0.01
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate?
The IUPAC name of 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate (CID 135570689) is 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate.
What is the SMILES notation for 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate?
The canonical SMILES for 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate is C[N+]1(c2nc(N)nc(=O)[nH]2)CCOCC1.F[B-](F)(F)F.
What is the InChIKey of 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate?
The InChIKey is QLJGYHNOHMFBRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N5O2.BF4/c1-13(2-4-15-5-3-13)7-10-6(9)11-8(14)12-7;2-1(3,4)5/h2-5H2,1H3,(H2-,9,10,11,12,14);/q;-1/p+1.
What are the key properties of 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate?
4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate has a molecular weight of 299.04 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-methylmorpholin-4-ium-4-yl)-1H-1,3,5-triazin-2-one tetrafluoroborate is sourced from PubChem (CID 135570689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).