4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine

C17H17FN4O3S — CID 59333830

IUPAC4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine
SMILESCOOSc1nc(-c2cc(F)cc3[nH]ccc23)cc(N2CCOCC2)n1
InChIInChI=1S/C17H17FN4O3S/c1-23-25-26-17-20-15(10-16(21-17)22-4-6-24-7-5-22)13-8-11(18)9-14-12(13)2-3-19-14/h2-3,8-10,19H,4-7H2,1H3
InChIKeyREXVQQUFZZBJFZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.19
Rot. Bonds5

About 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine

4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine (PubChem CID 59333830) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine
PubChem CID59333830
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine
SMILESCOOSc1nc(-c2cc(F)cc3[nH]ccc23)cc(N2CCOCC2)n1
InChIInChI=1S/C17H17FN4O3S/c1-23-25-26-17-20-15(10-16(21-17)22-4-6-24-7-5-22)13-8-11(18)9-14-12(13)2-3-19-14/h2-3,8-10,19H,4-7H2,1H3
InChIKeyREXVQQUFZZBJFZ-UHFFFAOYSA-N
XLogP3.19
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine (CID 59333830) is 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine is COOSc1nc(-c2cc(F)cc3[nH]ccc23)cc(N2CCOCC2)n1.
What is the InChIKey of 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine?
The InChIKey is REXVQQUFZZBJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c1-23-25-26-17-20-15(10-16(21-17)22-4-6-24-7-5-22)13-8-11(18)9-14-12(13)2-3-19-14/h2-3,8-10,19H,4-7H2,1H3.
What are the key properties of 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine?
4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine has a molecular weight of 376.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-fluoro-1H-indol-4-yl)-2-methylperoxysulfanylpyrimidin-4-yl]morpholine is sourced from PubChem (CID 59333830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).