6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one

C22H19ClN4O3S — CID 135382286

IUPAC6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2cc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc3n(C)c2=O)c(Cl)c1
InChIInChI=1S/C22H19ClN4O3S/c1-13-7-8-17(19(23)9-13)18-10-14-12-24-22(26-20(14)27(2)21(18)28)25-15-5-4-6-16(11-15)31(3,29)30/h4-12H,1-3H3,(H,24,25,26)
InChIKeyOMLZCXJVYHKTKX-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.10
Rot. Bonds4

About 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 135382286) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID135382286
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2cc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc3n(C)c2=O)c(Cl)c1
InChIInChI=1S/C22H19ClN4O3S/c1-13-7-8-17(19(23)9-13)18-10-14-12-24-22(26-20(14)27(2)21(18)28)25-15-5-4-6-16(11-15)31(3,29)30/h4-12H,1-3H3,(H,24,25,26)
InChIKeyOMLZCXJVYHKTKX-UHFFFAOYSA-N
XLogP4.10
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 135382286) is 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(-c2cc3cnc(Nc4cccc(S(C)(=O)=O)c4)nc3n(C)c2=O)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OMLZCXJVYHKTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-13-7-8-17(19(23)9-13)18-10-14-12-24-22(26-20(14)27(2)21(18)28)25-15-5-4-6-16(11-15)31(3,29)30/h4-12H,1-3H3,(H,24,25,26).
What are the key properties of 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 454.94 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 135382286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).