(5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate

C8H8F3N3O4S — CID 11652329

IUPAC(5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate
SMILESCN1CCOc2nc(OS(=O)(=O)C(F)(F)F)ncc21
InChIInChI=1S/C8H8F3N3O4S/c1-14-2-3-17-6-5(14)4-12-7(13-6)18-19(15,16)8(9,10)11/h4H,2-3H2,1H3
InChIKeyDXJMMXHLJWWLRE-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.53
Rot. Bonds2

About (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate

(5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate (PubChem CID 11652329) has the molecular formula C8H8F3N3O4S and a molecular weight of 299.23 g/mol. Its IUPAC name is (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate
PubChem CID11652329
Molecular FormulaC8H8F3N3O4S
Molecular Weight299.23 g/mol
Exact Mass299.02
IUPAC Name(5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate
SMILESCN1CCOc2nc(OS(=O)(=O)C(F)(F)F)ncc21
InChIInChI=1S/C8H8F3N3O4S/c1-14-2-3-17-6-5(14)4-12-7(13-6)18-19(15,16)8(9,10)11/h4H,2-3H2,1H3
InChIKeyDXJMMXHLJWWLRE-UHFFFAOYSA-N
XLogP0.53
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate (CID 11652329) is (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate is CN1CCOc2nc(OS(=O)(=O)C(F)(F)F)ncc21.
What is the InChIKey of (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate?
The InChIKey is DXJMMXHLJWWLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4S/c1-14-2-3-17-6-5(14)4-12-7(13-6)18-19(15,16)8(9,10)11/h4H,2-3H2,1H3.
What are the key properties of (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate?
(5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate has a molecular weight of 299.23 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-6,7-dihydropyrimido[4,5-b][1,4]oxazin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11652329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).