[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate

C14H12F4N2O4S — CID 11545371

IUPAC[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H12F4N2O4S/c1-7(2)10-12(24-25(22,23)14(16,17)18)11(20-13(21)19-10)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,19,20,21)
InChIKeyIHSQHYFHNZECSW-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.93
Rot. Bonds4

About [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate

[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 11545371) has the molecular formula C14H12F4N2O4S and a molecular weight of 380.32 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID11545371
Molecular FormulaC14H12F4N2O4S
Molecular Weight380.32 g/mol
Exact Mass380.05
IUPAC Name[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H12F4N2O4S/c1-7(2)10-12(24-25(22,23)14(16,17)18)11(20-13(21)19-10)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,19,20,21)
InChIKeyIHSQHYFHNZECSW-UHFFFAOYSA-N
XLogP2.93
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate (CID 11545371) is [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate is CC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is IHSQHYFHNZECSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O4S/c1-7(2)10-12(24-25(22,23)14(16,17)18)11(20-13(21)19-10)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate?
[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 380.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11545371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).