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

C20H22Br2N6O4S — CID 21041264

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H22Br2N6O4S/c1-2-3-8-27-33(29,30)28-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)31-9-10-32-20-23-11-16(22)12-24-20/h4-7,11-13,27H,2-3,8-10H2,1H3,(H,25,26,28)
InChIKeyFAYAMAAFPRXGJT-UHFFFAOYSA-N
MW602.31 g/mol
LogP3.96
Rot. Bonds12

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

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041264) has the molecular formula C20H22Br2N6O4S and a molecular weight of 602.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine
PubChem CID21041264
Molecular FormulaC20H22Br2N6O4S
Molecular Weight602.31 g/mol
Exact Mass599.98
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H22Br2N6O4S/c1-2-3-8-27-33(29,30)28-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)31-9-10-32-20-23-11-16(22)12-24-20/h4-7,11-13,27H,2-3,8-10H2,1H3,(H,25,26,28)
InChIKeyFAYAMAAFPRXGJT-UHFFFAOYSA-N
XLogP3.96
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.31
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine (CID 21041264) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine is CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine?
The InChIKey is FAYAMAAFPRXGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N6O4S/c1-2-3-8-27-33(29,30)28-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)31-9-10-32-20-23-11-16(22)12-24-20/h4-7,11-13,27H,2-3,8-10H2,1H3,(H,25,26,28).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine has a molecular weight of 602.31 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).