6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one

C21H16Cl2N4OS — CID 127046417

IUPAC6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H16Cl2N4OS/c1-27-19-12(10-15(20(27)28)18-16(22)4-3-5-17(18)23)11-24-21(26-19)25-13-6-8-14(29-2)9-7-13/h3-11H,1-2H3,(H,24,25,26)
InChIKeyHTAKHWSTLRAMBL-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.77
Rot. Bonds4

About 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 127046417) has the molecular formula C21H16Cl2N4OS and a molecular weight of 443.36 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID127046417
Molecular FormulaC21H16Cl2N4OS
Molecular Weight443.36 g/mol
Exact Mass442.04
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H16Cl2N4OS/c1-27-19-12(10-15(20(27)28)18-16(22)4-3-5-17(18)23)11-24-21(26-19)25-13-6-8-14(29-2)9-7-13/h3-11H,1-2H3,(H,24,25,26)
InChIKeyHTAKHWSTLRAMBL-UHFFFAOYSA-N
XLogP5.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.77
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-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 127046417) is 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one is CSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HTAKHWSTLRAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4OS/c1-27-19-12(10-15(20(27)28)18-16(22)4-3-5-17(18)23)11-24-21(26-19)25-13-6-8-14(29-2)9-7-13/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 443.36 g/mol, XLogP of 5.77, 4 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-(4-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127046417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).