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

C22H21BrN6O5S2 — CID 21041282

IUPAC5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccco3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O5S2/c1-35-18-12-24-22(25-13-18)34-10-9-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-11-17-3-2-8-32-17/h2-8,12-14,28H,9-11H2,1H3,(H,26,27,29)
InChIKeyPOVHOMOAHMVXIT-UHFFFAOYSA-N
MW593.49 g/mol
LogP3.92
Rot. Bonds12

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

5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 21041282) has the molecular formula C22H21BrN6O5S2 and a molecular weight of 593.49 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID21041282
Molecular FormulaC22H21BrN6O5S2
Molecular Weight593.49 g/mol
Exact Mass592.02
IUPAC Name5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccco3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H21BrN6O5S2/c1-35-18-12-24-22(25-13-18)34-10-9-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-11-17-3-2-8-32-17/h2-8,12-14,28H,9-11H2,1H3,(H,26,27,29)
InChIKeyPOVHOMOAHMVXIT-UHFFFAOYSA-N
XLogP3.92
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 21041282) is 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CSc1cnc(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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is POVHOMOAHMVXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O5S2/c1-35-18-12-24-22(25-13-18)34-10-9-33-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-11-17-3-2-8-32-17/h2-8,12-14,28H,9-11H2,1H3,(H,26,27,29).
What are the key properties of 5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 593.49 g/mol, XLogP of 3.92, 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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 21041282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).