6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one

C15H11F2N3O4S — CID 20626911

IUPAC6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIInChI=1S/C15H11F2N3O4S/c1-20-13-8(7-18-15(19-13)25-24-22-2)5-12(14(20)21)23-11-4-3-9(16)6-10(11)17/h3-7H,1-2H3
InChIKeyVBJKBRKEFUDWET-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.98
Rot. Bonds5

About 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626911) has the molecular formula C15H11F2N3O4S and a molecular weight of 367.33 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626911
Molecular FormulaC15H11F2N3O4S
Molecular Weight367.33 g/mol
Exact Mass367.04
IUPAC Name6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIInChI=1S/C15H11F2N3O4S/c1-20-13-8(7-18-15(19-13)25-24-22-2)5-12(14(20)21)23-11-4-3-9(16)6-10(11)17/h3-7H,1-2H3
InChIKeyVBJKBRKEFUDWET-UHFFFAOYSA-N
XLogP2.98
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one (CID 20626911) is 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one is COOSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VBJKBRKEFUDWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O4S/c1-20-13-8(7-18-15(19-13)25-24-22-2)5-12(14(20)21)23-11-4-3-9(16)6-10(11)17/h3-7H,1-2H3.
What are the key properties of 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 367.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).