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

C22H21BrN6O6S — CID 21041281

IUPAC5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccco3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O6S/c1-32-18-11-24-22(25-12-18)35-10-9-34-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-8-33-17/h2-8,11-12,14,28H,9-10,13H2,1H3,(H,26,27,29)
InChIKeyVTHYARGGKHWCIH-UHFFFAOYSA-N
MW577.42 g/mol
LogP3.20
Rot. Bonds12

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

5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 21041281) has the molecular formula C22H21BrN6O6S and a molecular weight of 577.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID21041281
Molecular FormulaC22H21BrN6O6S
Molecular Weight577.42 g/mol
Exact Mass576.04
IUPAC Name5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccco3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O6S/c1-32-18-11-24-22(25-12-18)35-10-9-34-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-8-33-17/h2-8,11-12,14,28H,9-10,13H2,1H3,(H,26,27,29)
InChIKeyVTHYARGGKHWCIH-UHFFFAOYSA-N
XLogP3.20
TPSA150.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 21041281) is 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is COc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccco3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is VTHYARGGKHWCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O6S/c1-32-18-11-24-22(25-12-18)35-10-9-34-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-8-33-17/h2-8,11-12,14,28H,9-10,13H2,1H3,(H,26,27,29).
What are the key properties of 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 577.42 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 21041281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).