N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide

C21H20ClN3OS — CID 46300903

IUPACN-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C21H20ClN3OS/c1-3-19(21(26)25-16-10-9-14(2)17(22)11-16)27-20-12-18(23-13-24-20)15-7-5-4-6-8-15/h4-13,19H,3H2,1-2H3,(H,25,26)
InChIKeyLTKCJPCJKPCJCM-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.61
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide

N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46300903) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46300903
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C21H20ClN3OS/c1-3-19(21(26)25-16-10-9-14(2)17(22)11-16)27-20-12-18(23-13-24-20)15-7-5-4-6-8-15/h4-13,19H,3H2,1-2H3,(H,25,26)
InChIKeyLTKCJPCJKPCJCM-UHFFFAOYSA-N
XLogP5.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304908
N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304930
N-(2-fluorophenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300902
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46300894
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332
N-(3-chloro-4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302173
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686169
ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
CID 46304933

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46300903) is N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is LTKCJPCJKPCJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-3-19(21(26)25-16-10-9-14(2)17(22)11-16)27-20-12-18(23-13-24-20)15-7-5-4-6-8-15/h4-13,19H,3H2,1-2H3,(H,25,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 397.93 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46300903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).