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

C21H22Br2N6O4S — CID 21041265

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CCCC1
InChIInChI=1S/C21H22Br2N6O4S/c22-15-7-5-14(6-8-15)18-19(29-34(30,31)28-17-3-1-2-4-17)26-13-27-20(18)32-9-10-33-21-24-11-16(23)12-25-21/h5-8,11-13,17,28H,1-4,9-10H2,(H,26,27,29)
InChIKeyFWDCVKXLJHFYKJ-UHFFFAOYSA-N
MW614.32 g/mol
LogP4.11
Rot. Bonds10

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

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041265) has the molecular formula C21H22Br2N6O4S and a molecular weight of 614.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine
PubChem CID21041265
Molecular FormulaC21H22Br2N6O4S
Molecular Weight614.32 g/mol
Exact Mass611.98
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CCCC1
InChIInChI=1S/C21H22Br2N6O4S/c22-15-7-5-14(6-8-15)18-19(29-34(30,31)28-17-3-1-2-4-17)26-13-27-20(18)32-9-10-33-21-24-11-16(23)12-25-21/h5-8,11-13,17,28H,1-4,9-10H2,(H,26,27,29)
InChIKeyFWDCVKXLJHFYKJ-UHFFFAOYSA-N
XLogP4.11
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.32
LogP ≤ 54.11
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-(cyclopentylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine (CID 21041265) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine is O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CCCC1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine?
The InChIKey is FWDCVKXLJHFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N6O4S/c22-15-7-5-14(6-8-15)18-19(29-34(30,31)28-17-3-1-2-4-17)26-13-27-20(18)32-9-10-33-21-24-11-16(23)12-25-21/h5-8,11-13,17,28H,1-4,9-10H2,(H,26,27,29).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine has a molecular weight of 614.32 g/mol, XLogP of 4.11, 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-(cyclopentylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).