[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C17H18BrN3O3S — CID 42983831

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN3O3S/c1-10-8-11(2)20-17(19-10)25-9-15(22)24-12(3)16(23)21-14-6-4-13(18)5-7-14/h4-8,12H,9H2,1-3H3,(H,21,23)
InChIKeyLSNMSVUBMDGNOL-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.52
Rot. Bonds6

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 42983831) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID42983831
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN3O3S/c1-10-8-11(2)20-17(19-10)25-9-15(22)24-12(3)16(23)21-14-6-4-13(18)5-7-14/h4-8,12H,9H2,1-3H3,(H,21,23)
InChIKeyLSNMSVUBMDGNOL-UHFFFAOYSA-N
XLogP3.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42897910
(2S)-N-(4-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 1132604
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46618680
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 40854895
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-bromophenyl)acetamide
CID 17450187
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55419043
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903221
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671963
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 42983831) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is LSNMSVUBMDGNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-10-8-11(2)20-17(19-10)25-9-15(22)24-12(3)16(23)21-14-6-4-13(18)5-7-14/h4-8,12H,9H2,1-3H3,(H,21,23).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 424.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 42983831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).