N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide

C20H17Br2N3O2S — CID 3535817

IUPACN-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nc(C)cc(=O)n2-c2ccccc2)c(Br)c1
InChIInChI=1S/C20H17Br2N3O2S/c1-12-8-15(21)19(16(22)9-12)24-17(26)11-28-20-23-13(2)10-18(27)25(20)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyVLFSAOZMVYBQDB-UHFFFAOYSA-N
MW523.25 g/mol
LogP5.11
Rot. Bonds5

About N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide

N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3535817) has the molecular formula C20H17Br2N3O2S and a molecular weight of 523.25 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3535817
Molecular FormulaC20H17Br2N3O2S
Molecular Weight523.25 g/mol
Exact Mass520.94
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nc(C)cc(=O)n2-c2ccccc2)c(Br)c1
InChIInChI=1S/C20H17Br2N3O2S/c1-12-8-15(21)19(16(22)9-12)24-17(26)11-28-20-23-13(2)10-18(27)25(20)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyVLFSAOZMVYBQDB-UHFFFAOYSA-N
XLogP5.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4656952
N-(2,3-dimethylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4068687
N-(2-cyanophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4139269
2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3535499
N-(2,6-dibromo-4-methylphenyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 32508700
2-(4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135408913
N-(2,6-dibromo-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 35659472
N-(2,6-dibromo-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388271
N-(2,6-dibromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4919703
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
2-[4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 135427541
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 112815585

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide (CID 3535817) is N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(Br)c(NC(=O)CSc2nc(C)cc(=O)n2-c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VLFSAOZMVYBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3O2S/c1-12-8-15(21)19(16(22)9-12)24-17(26)11-28-20-23-13(2)10-18(27)25(20)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 523.25 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3535817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).