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

C15H12ClN3O4S — CID 20626968

IUPAC6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C15H12ClN3O4S/c1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-5-3-10(16)4-6-11/h3-8H,1-2H3
InChIKeyZUMLLJIWZQOGCZ-UHFFFAOYSA-N
MW365.80 g/mol
LogP3.36
Rot. Bonds5

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

6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626968) has the molecular formula C15H12ClN3O4S and a molecular weight of 365.80 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626968
Molecular FormulaC15H12ClN3O4S
Molecular Weight365.80 g/mol
Exact Mass365.02
IUPAC Name6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C15H12ClN3O4S/c1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-5-3-10(16)4-6-11/h3-8H,1-2H3
InChIKeyZUMLLJIWZQOGCZ-UHFFFAOYSA-N
XLogP3.36
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 53.36
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'}

Analyze 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one (CID 20626968) is 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one is COOSc1ncc2cc(Oc3ccc(Cl)cc3)c(=O)n(C)c2n1.
What is the InChIKey of 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZUMLLJIWZQOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4S/c1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-5-3-10(16)4-6-11/h3-8H,1-2H3.
What are the key properties of 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one?
6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 365.80 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).