(1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate

C11H11F3N2O4S — CID 23532596

IUPAC(1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CNC(=O)N2C
InChIInChI=1S/C11H11F3N2O4S/c1-6-3-7(20-21(18,19)11(12,13)14)4-9-8(6)5-15-10(17)16(9)2/h3-4H,5H2,1-2H3,(H,15,17)
InChIKeyMUJVHUWHHIUJSN-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.88
Rot. Bonds2

About (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate

(1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate (PubChem CID 23532596) has the molecular formula C11H11F3N2O4S and a molecular weight of 324.28 g/mol. Its IUPAC name is (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate
PubChem CID23532596
Molecular FormulaC11H11F3N2O4S
Molecular Weight324.28 g/mol
Exact Mass324.04
IUPAC Name(1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CNC(=O)N2C
InChIInChI=1S/C11H11F3N2O4S/c1-6-3-7(20-21(18,19)11(12,13)14)4-9-8(6)5-15-10(17)16(9)2/h3-4H,5H2,1-2H3,(H,15,17)
InChIKeyMUJVHUWHHIUJSN-UHFFFAOYSA-N
XLogP1.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate (CID 23532596) is (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CNC(=O)N2C.
What is the InChIKey of (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate?
The InChIKey is MUJVHUWHHIUJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4S/c1-6-3-7(20-21(18,19)11(12,13)14)4-9-8(6)5-15-10(17)16(9)2/h3-4H,5H2,1-2H3,(H,15,17).
What are the key properties of (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate?
(1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate has a molecular weight of 324.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-2-oxo-3,4-dihydroquinazolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 23532596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).