6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one

C22H18Cl2N4OS — CID 46934424

IUPAC6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C22H18Cl2N4OS/c1-28-20-14(10-16(21(28)29)19-17(23)7-4-8-18(19)24)12-26-22(27-20)25-11-13-5-3-6-15(9-13)30-2/h3-10,12H,11H2,1-2H3,(H,25,26,27)
InChIKeySXMJIOORJPONJF-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.64
Rot. Bonds5

About 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 46934424) has the molecular formula C22H18Cl2N4OS and a molecular weight of 457.39 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID46934424
Molecular FormulaC22H18Cl2N4OS
Molecular Weight457.39 g/mol
Exact Mass456.06
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIInChI=1S/C22H18Cl2N4OS/c1-28-20-14(10-16(21(28)29)19-17(23)7-4-8-18(19)24)12-26-22(27-20)25-11-13-5-3-6-15(9-13)30-2/h3-10,12H,11H2,1-2H3,(H,25,26,27)
InChIKeySXMJIOORJPONJF-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one (CID 46934424) is 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one is CSc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SXMJIOORJPONJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4OS/c1-28-20-14(10-16(21(28)29)19-17(23)7-4-8-18(19)24)12-26-22(27-20)25-11-13-5-3-6-15(9-13)30-2/h3-10,12H,11H2,1-2H3,(H,25,26,27).
What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 457.39 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46934424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).