5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine

C21H18Br2N6O5S — CID 91550868

IUPAC5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine
SMILESCN(c1ccco1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2N6O5S/c1-29(17-3-2-8-32-17)35(30,31)28-19-18(14-4-6-15(22)7-5-14)20(27-13-26-19)33-9-10-34-21-24-11-16(23)12-25-21/h2-8,11-13H,9-10H2,1H3,(H,26,27,28)
InChIKeyLGFUPYWNJPMKKF-UHFFFAOYSA-N
MW626.29 g/mol
LogP4.30
Rot. Bonds10

About 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine

5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine (PubChem CID 91550868) has the molecular formula C21H18Br2N6O5S and a molecular weight of 626.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine
PubChem CID91550868
Molecular FormulaC21H18Br2N6O5S
Molecular Weight626.29 g/mol
Exact Mass623.94
IUPAC Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine
SMILESCN(c1ccco1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2N6O5S/c1-29(17-3-2-8-32-17)35(30,31)28-19-18(14-4-6-15(22)7-5-14)20(27-13-26-19)33-9-10-34-21-24-11-16(23)12-25-21/h2-8,11-13H,9-10H2,1H3,(H,26,27,28)
InChIKeyLGFUPYWNJPMKKF-UHFFFAOYSA-N
XLogP4.30
TPSA132.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[Benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
CID 21041249
N-Despropyl-N-methyl Macitentan
CID 21041267
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(furan-2-ylmethylsulfamoyl)pyrimidin-4-amine
CID 21041259
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine
CID 21041262
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine
CID 21041263
5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041281
5-(4-bromophenyl)-N-(furan-2-ylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041282
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine
CID 66872052
5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 70666056
5-(4-Bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
CID 90751116
4-[Benzyl(methylsulfamoyl)amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
CID 90773492
5-(4-Bromophenyl)-4-[[furan-2-yl(methyl)sulfamoyl]amino]-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidine
CID 90997084

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine (CID 91550868) is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine is CN(c1ccco1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine?
The InChIKey is LGFUPYWNJPMKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N6O5S/c1-29(17-3-2-8-32-17)35(30,31)28-19-18(14-4-6-15(22)7-5-14)20(27-13-26-19)33-9-10-34-21-24-11-16(23)12-25-21/h2-8,11-13H,9-10H2,1H3,(H,26,27,28).
What are the key properties of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine?
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine has a molecular weight of 626.29 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[[furan-2-yl(methyl)sulfamoyl]amino]pyrimidine is sourced from PubChem (CID 91550868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).