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

C21H16Cl2N4O2S — CID 24938206

IUPAC6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(SC)c3)nc21
InChIInChI=1S/C21H16Cl2N4O2S/c1-29-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)30-2/h3-11H,1-2H3,(H,24,25,26)
InChIKeyVNHOVFPIUJCACJ-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.29
Rot. Bonds5

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

6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 24938206) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID24938206
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC Name6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(SC)c3)nc21
InChIInChI=1S/C21H16Cl2N4O2S/c1-29-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)30-2/h3-11H,1-2H3,(H,24,25,26)
InChIKeyVNHOVFPIUJCACJ-UHFFFAOYSA-N
XLogP5.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[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-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 24938206) is 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(SC)c3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VNHOVFPIUJCACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-29-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)30-2/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 459.36 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-methoxy-2-(3-methylsulfanylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 24938206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).