2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C21H20ClN3OS — CID 95921669

IUPAC2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2cc(C)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C21H20ClN3OS/c1-14-6-8-16(9-7-14)12-23-19(26)13-27-20-10-15(2)24-21(25-20)17-4-3-5-18(22)11-17/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyOZYCKGRYHWSCKG-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.82
Rot. Bonds6

About 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 95921669) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID95921669
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2cc(C)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C21H20ClN3OS/c1-14-6-8-16(9-7-14)12-23-19(26)13-27-20-10-15(2)24-21(25-20)17-4-3-5-18(22)11-17/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyOZYCKGRYHWSCKG-UHFFFAOYSA-N
XLogP4.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone
CID 95921658
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 43952642
2-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxy-N-[(4-methylphenyl)methyl]acetamide
CID 95922483
N-benzyl-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611311
2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
N-(5-chloro-2-methoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365108
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 18569168
N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128070
2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 51365063
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2497131
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895376
2-amino-N-[[4-(3-chlorophenyl)phenyl]methyl]acetamide
CID 110477641

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 95921669) is 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2cc(C)nc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is OZYCKGRYHWSCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-14-6-8-16(9-7-14)12-23-19(26)13-27-20-10-15(2)24-21(25-20)17-4-3-5-18(22)11-17/h3-11H,12-13H2,1-2H3,(H,23,26).
What are the key properties of 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 397.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 95921669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).