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

C21H17ClN4O3S — CID 135382283

IUPAC6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C21H17ClN4O3S/c1-26-19-13(10-17(20(26)27)16-8-3-4-9-18(16)22)12-23-21(25-19)24-14-6-5-7-15(11-14)30(2,28)29/h3-12H,1-2H3,(H,23,24,25)
InChIKeyCNHAKFYAPGFFRH-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.80
Rot. Bonds4

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

6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 135382283) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID135382283
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C21H17ClN4O3S/c1-26-19-13(10-17(20(26)27)16-8-3-4-9-18(16)22)12-23-21(25-19)24-14-6-5-7-15(11-14)30(2,28)29/h3-12H,1-2H3,(H,23,24,25)
InChIKeyCNHAKFYAPGFFRH-UHFFFAOYSA-N
XLogP3.80
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 135382283) is 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21.
What is the InChIKey of 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CNHAKFYAPGFFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-26-19-13(10-17(20(26)27)16-8-3-4-9-18(16)22)12-23-21(25-19)24-14-6-5-7-15(11-14)30(2,28)29/h3-12H,1-2H3,(H,23,24,25).
What are the key properties of 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 440.91 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 135382283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).