2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide

C13H10Br3N3O2S — CID 3254971

IUPAC2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide
SMILESCOc1c(NC(=O)CSc2ncccn2)cc(Br)c(Br)c1Br
InChIInChI=1S/C13H10Br3N3O2S/c1-21-12-8(5-7(14)10(15)11(12)16)19-9(20)6-22-13-17-3-2-4-18-13/h2-5H,6H2,1H3,(H,19,20)
InChIKeyHPBRVTOBSHFPQU-UHFFFAOYSA-N
MW512.02 g/mol
LogP4.50
Rot. Bonds5

About 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide

2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide (PubChem CID 3254971) has the molecular formula C13H10Br3N3O2S and a molecular weight of 512.02 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide
PubChem CID3254971
Molecular FormulaC13H10Br3N3O2S
Molecular Weight512.02 g/mol
Exact Mass508.80
IUPAC Name2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide
SMILESCOc1c(NC(=O)CSc2ncccn2)cc(Br)c(Br)c1Br
InChIInChI=1S/C13H10Br3N3O2S/c1-21-12-8(5-7(14)10(15)11(12)16)19-9(20)6-22-13-17-3-2-4-18-13/h2-5H,6H2,1H3,(H,19,20)
InChIKeyHPBRVTOBSHFPQU-UHFFFAOYSA-N
XLogP4.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.02
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-pyrimidin-2-ylsulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2592805
N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 7995313
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide
CID 3488239
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 5147520
N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 21061194
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
CID 4070363
N-(3-iodophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2535856
N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39082382
N-(2-bromophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1143775
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 46672655

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide?
The IUPAC name of 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide (CID 3254971) is 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide is COc1c(NC(=O)CSc2ncccn2)cc(Br)c(Br)c1Br.
What is the InChIKey of 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide?
The InChIKey is HPBRVTOBSHFPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3N3O2S/c1-21-12-8(5-7(14)10(15)11(12)16)19-9(20)6-22-13-17-3-2-4-18-13/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide?
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide has a molecular weight of 512.02 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide is sourced from PubChem (CID 3254971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).