N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

C22H21N3O2S — CID 46305222

IUPACN-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)CCSc2cc(-c3ccccc3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O2S/c1-15(26)18-9-6-10-19(13-18)25-21(27)11-12-28-22-14-20(23-16(2)24-22)17-7-4-3-5-8-17/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)
InChIKeyARHPQCBTOWIUJO-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.78
Rot. Bonds7

About N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 46305222) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID46305222
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)CCSc2cc(-c3ccccc3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O2S/c1-15(26)18-9-6-10-19(13-18)25-21(27)11-12-28-22-14-20(23-16(2)24-22)17-7-4-3-5-8-17/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)
InChIKeyARHPQCBTOWIUJO-UHFFFAOYSA-N
XLogP4.78
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305207
N-(3-acetylphenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304963
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305213
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305226
ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46305242
ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305306
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46305104
3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108736842
N-(3-acetylphenyl)-2-(4-phenylphenyl)acetamide
CID 972684
N-cyclohexyl-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetamide
CID 16876870
N-(3,4-dichlorophenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304958

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 46305222) is N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is CC(=O)c1cccc(NC(=O)CCSc2cc(-c3ccccc3)nc(C)n2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is ARHPQCBTOWIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15(26)18-9-6-10-19(13-18)25-21(27)11-12-28-22-14-20(23-16(2)24-22)17-7-4-3-5-8-17/h3-10,13-14H,11-12H2,1-2H3,(H,25,27).
What are the key properties of N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 391.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 46305222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).