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

C23H20Br2N6O4S — CID 67952994

IUPACN-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H20Br2N6O4S/c24-18-8-6-17(7-9-18)20-21(31-36(32,33)30-12-16-4-2-1-3-5-16)28-15-29-22(20)34-10-11-35-23-26-13-19(25)14-27-23/h1-9,13-15,30H,10-12H2,(H,28,29,31)
InChIKeyVIQIKJNRAFJKTQ-UHFFFAOYSA-N
MW636.33 g/mol
LogP4.36
Rot. Bonds11

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

N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 67952994) has the molecular formula C23H20Br2N6O4S and a molecular weight of 636.33 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID67952994
Molecular FormulaC23H20Br2N6O4S
Molecular Weight636.33 g/mol
Exact Mass633.96
IUPAC NameN-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H20Br2N6O4S/c24-18-8-6-17(7-9-18)20-21(31-36(32,33)30-12-16-4-2-1-3-5-16)28-15-29-22(20)34-10-11-35-23-26-13-19(25)14-27-23/h1-9,13-15,30H,10-12H2,(H,28,29,31)
InChIKeyVIQIKJNRAFJKTQ-UHFFFAOYSA-N
XLogP4.36
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.33
LogP ≤ 54.36
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 N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 67952994) is N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is VIQIKJNRAFJKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N6O4S/c24-18-8-6-17(7-9-18)20-21(31-36(32,33)30-12-16-4-2-1-3-5-16)28-15-29-22(20)34-10-11-35-23-26-13-19(25)14-27-23/h1-9,13-15,30H,10-12H2,(H,28,29,31).
What are the key properties of N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 636.33 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 67952994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).