[5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate

C20H19F3N2O6S — CID 118869699

IUPAC[5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C20H19F3N2O6S/c1-24-15-8-9-16(31-32(29,30)20(21,22)23)14(12-13-6-3-2-4-7-13)17(15)18(27)25(19(24)28)10-5-11-26/h2-4,6-9,26H,5,10-12H2,1H3
InChIKeyOCJKCZWSKKDDBJ-UHFFFAOYSA-N
MW472.44 g/mol
LogP1.90
Rot. Bonds7

About [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate

[5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate (PubChem CID 118869699) has the molecular formula C20H19F3N2O6S and a molecular weight of 472.44 g/mol. Its IUPAC name is [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate
PubChem CID118869699
Molecular FormulaC20H19F3N2O6S
Molecular Weight472.44 g/mol
Exact Mass472.09
IUPAC Name[5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C20H19F3N2O6S/c1-24-15-8-9-16(31-32(29,30)20(21,22)23)14(12-13-6-3-2-4-7-13)17(15)18(27)25(19(24)28)10-5-11-26/h2-4,6-9,26H,5,10-12H2,1H3
InChIKeyOCJKCZWSKKDDBJ-UHFFFAOYSA-N
XLogP1.90
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate (CID 118869699) is [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate?
The InChIKey is OCJKCZWSKKDDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6S/c1-24-15-8-9-16(31-32(29,30)20(21,22)23)14(12-13-6-3-2-4-7-13)17(15)18(27)25(19(24)28)10-5-11-26/h2-4,6-9,26H,5,10-12H2,1H3.
What are the key properties of [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate?
[5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate has a molecular weight of 472.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-3-(3-hydroxypropyl)-1-methyl-2,4-dioxoquinazolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118869699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).