N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C21H20BrN3O3S — CID 135403372

IUPACN-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2ccc(Br)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C21H20BrN3O3S/c1-3-17-19(27)24-21(25(20(17)28)16-10-4-13(2)5-11-16)29-12-18(26)23-15-8-6-14(22)7-9-15/h4-11,27H,3,12H2,1-2H3,(H,23,26)
InChIKeyLLXJSAOMNVNVBM-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.30
Rot. Bonds6

About N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135403372) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135403372
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC NameN-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2ccc(Br)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C21H20BrN3O3S/c1-3-17-19(27)24-21(25(20(17)28)16-10-4-13(2)5-11-16)29-12-18(26)23-15-8-6-14(22)7-9-15/h4-11,27H,3,12H2,1-2H3,(H,23,26)
InChIKeyLLXJSAOMNVNVBM-UHFFFAOYSA-N
XLogP4.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135403372) is N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is CCc1c(O)nc(SCC(=O)Nc2ccc(Br)cc2)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LLXJSAOMNVNVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-3-17-19(27)24-21(25(20(17)28)16-10-4-13(2)5-11-16)29-12-18(26)23-15-8-6-14(22)7-9-15/h4-11,27H,3,12H2,1-2H3,(H,23,26).
What are the key properties of N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 474.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-ethyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135403372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).