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

C30H22F4N6O6S2 — CID 158804346

IUPAC6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3c(F)cccc3F)c(=O)n(C)c2n1.CSc1ncc2cc(Oc3c(F)cccc3F)c(=O)n(C)c2n1
InChIInChI=1S/C15H11F2N3O4S.C15H11F2N3O2S/c1-20-13-8(7-18-15(19-13)25-24-22-2)6-11(14(20)21)23-12-9(16)4-3-5-10(12)17;1-20-13-8(7-18-15(19-13)23-2)6-11(14(20)21)22-12-9(16)4-3-5-10(12)17/h3-7H,1-2H3;3-7H,1-2H3
InChIKeyITWNKOJXQCCMPZ-UHFFFAOYSA-N
MW702.67 g/mol
LogP6.11
Rot. Bonds8

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

6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158804346) has the molecular formula C30H22F4N6O6S2 and a molecular weight of 702.67 g/mol. Its IUPAC name is 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID158804346
Molecular FormulaC30H22F4N6O6S2
Molecular Weight702.67 g/mol
Exact Mass702.10
IUPAC Name6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3c(F)cccc3F)c(=O)n(C)c2n1.CSc1ncc2cc(Oc3c(F)cccc3F)c(=O)n(C)c2n1
InChIInChI=1S/C15H11F2N3O4S.C15H11F2N3O2S/c1-20-13-8(7-18-15(19-13)25-24-22-2)6-11(14(20)21)23-12-9(16)4-3-5-10(12)17;1-20-13-8(7-18-15(19-13)23-2)6-11(14(20)21)22-12-9(16)4-3-5-10(12)17/h3-7H,1-2H3;3-7H,1-2H3
InChIKeyITWNKOJXQCCMPZ-UHFFFAOYSA-N
XLogP6.11
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.67
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626911
6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626968
6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159882081
6-(2-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenoxy)-8-methyl-2-(2-phenylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159285545
6-(2,3-dichlorophenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135382600
6-chloro-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135381338
2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one
CID 158980967
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 70895722
6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 137491286
6-(difluoromethoxymethyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 177155768
6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate
CID 162061140

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 158804346) is 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is COOSc1ncc2cc(Oc3c(F)cccc3F)c(=O)n(C)c2n1.CSc1ncc2cc(Oc3c(F)cccc3F)c(=O)n(C)c2n1.
What is the InChIKey of 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ITWNKOJXQCCMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O4S.C15H11F2N3O2S/c1-20-13-8(7-18-15(19-13)25-24-22-2)6-11(14(20)21)23-12-9(16)4-3-5-10(12)17;1-20-13-8(7-18-15(19-13)23-2)6-11(14(20)21)22-12-9(16)4-3-5-10(12)17/h3-7H,1-2H3;3-7H,1-2H3.
What are the key properties of 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 702.67 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158804346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).