5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

C21H25BrN6O5S — CID 21041283

IUPAC5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN6O5S/c1-3-4-9-27-34(29,30)28-19-18(15-5-7-16(22)8-6-15)20(26-14-25-19)32-10-11-33-21-23-12-17(31-2)13-24-21/h5-8,12-14,27H,3-4,9-11H2,1-2H3,(H,25,26,28)
InChIKeyZWTAXWXITAZUQP-UHFFFAOYSA-N
MW553.44 g/mol
LogP3.21
Rot. Bonds13

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

5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 21041283) has the molecular formula C21H25BrN6O5S and a molecular weight of 553.44 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID21041283
Molecular FormulaC21H25BrN6O5S
Molecular Weight553.44 g/mol
Exact Mass552.08
IUPAC Name5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN6O5S/c1-3-4-9-27-34(29,30)28-19-18(15-5-7-16(22)8-6-15)20(26-14-25-19)32-10-11-33-21-23-12-17(31-2)13-24-21/h5-8,12-14,27H,3-4,9-11H2,1-2H3,(H,25,26,28)
InChIKeyZWTAXWXITAZUQP-UHFFFAOYSA-N
XLogP3.21
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 21041283) is 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is ZWTAXWXITAZUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O5S/c1-3-4-9-27-34(29,30)28-19-18(15-5-7-16(22)8-6-15)20(26-14-25-19)32-10-11-33-21-23-12-17(31-2)13-24-21/h5-8,12-14,27H,3-4,9-11H2,1-2H3,(H,25,26,28).
What are the key properties of 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 553.44 g/mol, XLogP of 3.21, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 21041283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).