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

C18H18Br2N6O4S — CID 71462322

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine
SMILESCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H18Br2N6O4S/c1-2-25-31(27,28)26-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(20)10-22-18/h3-6,9-11,25H,2,7-8H2,1H3,(H,23,24,26)
InChIKeyPIJUSICWAKBTEZ-UHFFFAOYSA-N
MW574.26 g/mol
LogP3.18
Rot. Bonds10

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

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine (PubChem CID 71462322) has the molecular formula C18H18Br2N6O4S and a molecular weight of 574.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine
PubChem CID71462322
Molecular FormulaC18H18Br2N6O4S
Molecular Weight574.26 g/mol
Exact Mass571.95
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine
SMILESCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H18Br2N6O4S/c1-2-25-31(27,28)26-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(20)10-22-18/h3-6,9-11,25H,2,7-8H2,1H3,(H,23,24,26)
InChIKeyPIJUSICWAKBTEZ-UHFFFAOYSA-N
XLogP3.18
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.26
LogP ≤ 53.18
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-(ethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine (CID 71462322) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine is CCNS(=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-(ethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is PIJUSICWAKBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N6O4S/c1-2-25-31(27,28)26-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(20)10-22-18/h3-6,9-11,25H,2,7-8H2,1H3,(H,23,24,26).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(ethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 574.26 g/mol, XLogP of 3.18, 10 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-(ethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 71462322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).