N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide

C22H23N3OS — CID 46304908

IUPACN-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H23N3OS/c1-4-20(22(26)25-18-12-8-9-15(2)16(18)3)27-21-13-19(23-14-24-21)17-10-6-5-7-11-17/h5-14,20H,4H2,1-3H3,(H,25,26)
InChIKeyBCCBAFUHHYFTDB-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.27
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide

N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46304908) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46304908
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H23N3OS/c1-4-20(22(26)25-18-12-8-9-15(2)16(18)3)27-21-13-19(23-14-24-21)17-10-6-5-7-11-17/h5-14,20H,4H2,1-3H3,(H,25,26)
InChIKeyBCCBAFUHHYFTDB-UHFFFAOYSA-N
XLogP5.27
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300902
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(2-propan-2-ylphenyl)butanamide
CID 46304677
ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
CID 46304933
N-[4-(2-phenylethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304930
ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305021
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 23858334
N-(2-acetylphenyl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]butanamide
CID 6414174
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46300894
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide
CID 23772258

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46304908) is N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is BCCBAFUHHYFTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-4-20(22(26)25-18-12-8-9-15(2)16(18)3)27-21-13-19(23-14-24-21)17-10-6-5-7-11-17/h5-14,20H,4H2,1-3H3,(H,25,26).
What are the key properties of N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 377.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46304908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).