2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide

C24H18N4O3S — CID 1338155

IUPAC2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O3S/c29-23(25-19-12-7-13-20(14-19)28(30)31)16-32-24-26-21(17-8-3-1-4-9-17)15-22(27-24)18-10-5-2-6-11-18/h1-15H,16H2,(H,25,29)
InChIKeyXYOIPAMXBMINTI-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.45
Rot. Bonds7

About 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide

2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 1338155) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID1338155
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O3S/c29-23(25-19-12-7-13-20(14-19)28(30)31)16-32-24-26-21(17-8-3-1-4-9-17)15-22(27-24)18-10-5-2-6-11-18/h1-15H,16H2,(H,25,29)
InChIKeyXYOIPAMXBMINTI-UHFFFAOYSA-N
XLogP5.45
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592
N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134201
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3125459
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976
N-(3-nitrophenyl)-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 7222495
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4264154
2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 3829290
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 40560476
2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide (CID 1338155) is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide is O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is XYOIPAMXBMINTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-23(25-19-12-7-13-20(14-19)28(30)31)16-32-24-26-21(17-8-3-1-4-9-17)15-22(27-24)18-10-5-2-6-11-18/h1-15H,16H2,(H,25,29).
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 442.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1338155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).