N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide

C24H17BrFN3OS — CID 4318099

IUPACN-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc(Br)cc1F
InChIInChI=1S/C24H17BrFN3OS/c25-18-11-12-20(19(26)13-18)27-23(30)15-31-24-28-21(16-7-3-1-4-8-16)14-22(29-24)17-9-5-2-6-10-17/h1-14H,15H2,(H,27,30)
InChIKeyPKLJWHOVWYJYJL-UHFFFAOYSA-N
MW494.39 g/mol
LogP6.44
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide

N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 4318099) has the molecular formula C24H17BrFN3OS and a molecular weight of 494.39 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID4318099
Molecular FormulaC24H17BrFN3OS
Molecular Weight494.39 g/mol
Exact Mass493.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc(Br)cc1F
InChIInChI=1S/C24H17BrFN3OS/c25-18-11-12-20(19(26)13-18)27-23(30)15-31-24-28-21(16-7-3-1-4-8-16)14-22(29-24)17-9-5-2-6-10-17/h1-14H,15H2,(H,27,30)
InChIKeyPKLJWHOVWYJYJL-UHFFFAOYSA-N
XLogP6.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 39922720
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
N-(4-bromo-2-fluorophenyl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 50773663
N-(2,3-dichlorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 3256970
N-(2,5-dimethylphenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 39922186
N-(4-bromo-2-fluorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145540
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 40560476
N-(2,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330
N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17424076
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide (CID 4318099) is N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide is O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PKLJWHOVWYJYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN3OS/c25-18-11-12-20(19(26)13-18)27-23(30)15-31-24-28-21(16-7-3-1-4-8-16)14-22(29-24)17-9-5-2-6-10-17/h1-14H,15H2,(H,27,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide?
N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 494.39 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4318099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).