5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

C20H23BrN6O5S2 — CID 11757759

IUPAC5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCOCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN6O5S2/c1-30-8-7-26-34(28,29)27-18-17(14-3-5-15(21)6-4-14)19(25-13-24-18)31-9-10-32-20-22-11-16(33-2)12-23-20/h3-6,11-13,26H,7-10H2,1-2H3,(H,24,25,27)
InChIKeyGAZYTXSFOKMUAC-UHFFFAOYSA-N
MW571.48 g/mol
LogP2.77
Rot. Bonds13

About 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 11757759) has the molecular formula C20H23BrN6O5S2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID11757759
Molecular FormulaC20H23BrN6O5S2
Molecular Weight571.48 g/mol
Exact Mass570.04
IUPAC Name5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCOCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN6O5S2/c1-30-8-7-26-34(28,29)27-18-17(14-3-5-15(21)6-4-14)19(25-13-24-18)31-9-10-32-20-22-11-16(33-2)12-23-20/h3-6,11-13,26H,7-10H2,1-2H3,(H,24,25,27)
InChIKeyGAZYTXSFOKMUAC-UHFFFAOYSA-N
XLogP2.77
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 11757759) is 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is COCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is GAZYTXSFOKMUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O5S2/c1-30-8-7-26-34(28,29)27-18-17(14-3-5-15(21)6-4-14)19(25-13-24-18)31-9-10-32-20-22-11-16(33-2)12-23-20/h3-6,11-13,26H,7-10H2,1-2H3,(H,24,25,27).
What are the key properties of 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 571.48 g/mol, XLogP of 2.77, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 11757759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).