2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide

C21H21N3OS — CID 45498547

IUPAC2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nccc(-c3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C21H21N3OS/c1-14-5-4-6-18(11-14)23-20(25)13-26-21-22-10-9-19(24-21)17-8-7-15(2)16(3)12-17/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyRKXKFSAKQUOLDV-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.80
Rot. Bonds5

About 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide

2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 45498547) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID45498547
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nccc(-c3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C21H21N3OS/c1-14-5-4-6-18(11-14)23-20(25)13-26-21-22-10-9-19(24-21)17-8-7-15(2)16(3)12-17/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyRKXKFSAKQUOLDV-UHFFFAOYSA-N
XLogP4.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 53334154
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 19583117
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
N-(3,4-dimethylphenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 1242723
N-(3-methylphenyl)-2-[(5-methyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 123185747
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-naphthalen-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 17023136
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 21371554
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 19583218
N-(3-methylphenyl)-2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 699030
2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 17023191
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
N-(3-chlorophenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 126390491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (CID 45498547) is 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nccc(-c3ccc(C)c(C)c3)n2)c1.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is RKXKFSAKQUOLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-5-4-6-18(11-14)23-20(25)13-26-21-22-10-9-19(24-21)17-8-7-15(2)16(3)12-17/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 363.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 45498547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).