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

C37H31Cl2N7O6S — CID 159285545

IUPAC6-(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
SMILESCOOSc1ncc2cc(Oc3ccccc3Cl)c(=O)n(C)c2n1.Cn1c(=O)c(Oc2ccccc2Cl)cc2cnc(NCCc3ccccc3)nc21
InChIInChI=1S/C22H19ClN4O2.C15H12ClN3O4S/c1-27-20-16(13-19(21(27)28)29-18-10-6-5-9-17(18)23)14-25-22(26-20)24-12-11-15-7-3-2-4-8-15;1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-6-4-3-5-10(11)16/h2-10,13-14H,11-12H2,1H3,(H,24,25,26);3-8H,1-2H3
InChIKeyKZLRFYKHRLQPSH-UHFFFAOYSA-N
MW772.67 g/mol
LogP7.79
Rot. Bonds11

About 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

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 (PubChem CID 159285545) has the molecular formula C37H31Cl2N7O6S and a molecular weight of 772.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID159285545
Molecular FormulaC37H31Cl2N7O6S
Molecular Weight772.67 g/mol
Exact Mass771.14
IUPAC Name6-(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
SMILESCOOSc1ncc2cc(Oc3ccccc3Cl)c(=O)n(C)c2n1.Cn1c(=O)c(Oc2ccccc2Cl)cc2cnc(NCCc3ccccc3)nc21
InChIInChI=1S/C22H19ClN4O2.C15H12ClN3O4S/c1-27-20-16(13-19(21(27)28)29-18-10-6-5-9-17(18)23)14-25-22(26-20)24-12-11-15-7-3-2-4-8-15;1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-6-4-3-5-10(11)16/h2-10,13-14H,11-12H2,1H3,(H,24,25,26);3-8H,1-2H3
InChIKeyKZLRFYKHRLQPSH-UHFFFAOYSA-N
XLogP7.79
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.67
LogP ≤ 57.79
H-Bond Donors ≤ 51
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-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 with MolForge

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Related Compounds

6-(4-fluorophenoxy)-8-methyl-2-(2-phenylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626976
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-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626911
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
6-(2-fluorophenoxy)-8-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626942
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
6-(2-fluorophenoxy)-8-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626946
6-(2-fluorophenoxy)-8-methyl-2-(pyridin-2-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434556
6-(2-fluorophenoxy)-2-(imidazo[1,2-a]pyridin-2-ylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626840
6-(2-chlorophenyl)-2-(3-ethylsulfanylpropylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 163954555
6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 46934424
acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 142161237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COOSc1ncc2cc(Oc3ccccc3Cl)c(=O)n(C)c2n1.Cn1c(=O)c(Oc2ccccc2Cl)cc2cnc(NCCc3ccccc3)nc21.
What is the InChIKey of 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?
The InChIKey is KZLRFYKHRLQPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2.C15H12ClN3O4S/c1-27-20-16(13-19(21(27)28)29-18-10-6-5-9-17(18)23)14-25-22(26-20)24-12-11-15-7-3-2-4-8-15;1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-6-4-3-5-10(11)16/h2-10,13-14H,11-12H2,1H3,(H,24,25,26);3-8H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 772.67 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159285545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).