5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C25H24ClN3OS — CID 135572405

IUPAC5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]c(SCCC(C)C)nc3n2)cc1
InChIInChI=1S/C25H24ClN3OS/c1-15(2)12-13-31-25-28-23-22(24(30)29-25)20(17-8-10-19(26)11-9-17)14-21(27-23)18-6-4-16(3)5-7-18/h4-11,14-15H,12-13H2,1-3H3,(H,27,28,29,30)
InChIKeyJPOTWRZSLFHJDG-UHFFFAOYSA-N
MW450.01 g/mol
LogP6.75
Rot. Bonds6

About 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135572405) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135572405
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]c(SCCC(C)C)nc3n2)cc1
InChIInChI=1S/C25H24ClN3OS/c1-15(2)12-13-31-25-28-23-22(24(30)29-25)20(17-8-10-19(26)11-9-17)14-21(27-23)18-6-4-16(3)5-7-18/h4-11,14-15H,12-13H2,1-3H3,(H,27,28,29,30)
InChIKeyJPOTWRZSLFHJDG-UHFFFAOYSA-N
XLogP6.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-(4-chlorophenyl)-5-(4-fluorophenyl)-2-hydrazinyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155806988
2-amino-5-(3-chlorophenyl)-7-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135949024
5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 6199734
2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309625
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135488914
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136685686
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669
2,6-bis(4-chlorophenyl)-4-(4-methylphenyl)pyridine
CID 101453856
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 4827614
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
10,12-bis(4-methylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
CID 139237328

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135572405) is 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]c(SCCC(C)C)nc3n2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is JPOTWRZSLFHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c1-15(2)12-13-31-25-28-23-22(24(30)29-25)20(17-8-10-19(26)11-9-17)14-21(27-23)18-6-4-16(3)5-7-18/h4-11,14-15H,12-13H2,1-3H3,(H,27,28,29,30).
What are the key properties of 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 450.01 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(3-methylbutylsulfanyl)-7-(4-methylphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135572405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).