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

C20H23BrN6O5S — CID 21041273

IUPAC5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN6O5S/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)31-9-10-32-20-22-11-16(30-2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)
InChIKeyIDRSXRPOEONBKT-UHFFFAOYSA-N
MW539.41 g/mol
LogP2.82
Rot. Bonds12

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

5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041273) has the molecular formula C20H23BrN6O5S and a molecular weight of 539.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
PubChem CID21041273
Molecular FormulaC20H23BrN6O5S
Molecular Weight539.41 g/mol
Exact Mass538.06
IUPAC Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN6O5S/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)31-9-10-32-20-22-11-16(30-2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)
InChIKeyIDRSXRPOEONBKT-UHFFFAOYSA-N
XLogP2.82
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 52.82
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)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine (CID 21041273) is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The InChIKey is IDRSXRPOEONBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O5S/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)31-9-10-32-20-22-11-16(30-2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine has a molecular weight of 539.41 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).