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

C21H18Br2N6O5S — CID 21041259

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(NCc1ccco1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2N6O5S/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-7-32-17)26-13-27-20(18)33-8-9-34-21-24-10-16(23)11-25-21/h1-7,10-11,13,28H,8-9,12H2,(H,26,27,29)
InChIKeySOAKBYRAJCNFNP-UHFFFAOYSA-N
MW626.29 g/mol
LogP3.96
Rot. Bonds11

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

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041259) has the molecular formula C21H18Br2N6O5S and a molecular weight of 626.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine
PubChem CID21041259
Molecular FormulaC21H18Br2N6O5S
Molecular Weight626.29 g/mol
Exact Mass623.94
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(NCc1ccco1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2N6O5S/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-7-32-17)26-13-27-20(18)33-8-9-34-21-24-10-16(23)11-25-21/h1-7,10-11,13,28H,8-9,12H2,(H,26,27,29)
InChIKeySOAKBYRAJCNFNP-UHFFFAOYSA-N
XLogP3.96
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.29
LogP ≤ 53.96
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-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041259) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine is O=S(=O)(NCc1ccco1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is SOAKBYRAJCNFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N6O5S/c22-15-5-3-14(4-6-15)18-19(29-35(30,31)28-12-17-2-1-7-32-17)26-13-27-20(18)33-8-9-34-21-24-10-16(23)11-25-21/h1-7,10-11,13,28H,8-9,12H2,(H,26,27,29).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 626.29 g/mol, XLogP of 3.96, 11 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-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).