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

C16H14FN3O3S — CID 20626981

IUPAC6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Cc3ccc(F)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C16H14FN3O3S/c1-20-14-12(9-18-16(19-14)24-23-22-2)8-11(15(20)21)7-10-3-5-13(17)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyQLVACLSRGSSQFI-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.64
Rot. Bonds5

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

6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626981) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626981
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Cc3ccc(F)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C16H14FN3O3S/c1-20-14-12(9-18-16(19-14)24-23-22-2)8-11(15(20)21)7-10-3-5-13(17)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyQLVACLSRGSSQFI-UHFFFAOYSA-N
XLogP2.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
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 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one (CID 20626981) is 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one is COOSc1ncc2cc(Cc3ccc(F)cc3)c(=O)n(C)c2n1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QLVACLSRGSSQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-20-14-12(9-18-16(19-14)24-23-22-2)8-11(15(20)21)7-10-3-5-13(17)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 347.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).