5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine

C26H26Br2N6O5S — CID 131728613

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine
SMILESCCC(NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C26H26Br2N6O5S/c1-2-22(39-16-18-6-4-3-5-7-18)33-40(35,36)34-24-23(19-8-10-20(27)11-9-19)25(32-17-31-24)37-12-13-38-26-29-14-21(28)15-30-26/h3-11,14-15,17,22,33H,2,12-13,16H2,1H3,(H,31,32,34)
InChIKeyJABZRCUXJZITHW-UHFFFAOYSA-N
MW694.41 g/mol
LogP5.12
Rot. Bonds14

About 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine (PubChem CID 131728613) has the molecular formula C26H26Br2N6O5S and a molecular weight of 694.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine
PubChem CID131728613
Molecular FormulaC26H26Br2N6O5S
Molecular Weight694.41 g/mol
Exact Mass692.01
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine
SMILESCCC(NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C26H26Br2N6O5S/c1-2-22(39-16-18-6-4-3-5-7-18)33-40(35,36)34-24-23(19-8-10-20(27)11-9-19)25(32-17-31-24)37-12-13-38-26-29-14-21(28)15-30-26/h3-11,14-15,17,22,33H,2,12-13,16H2,1H3,(H,31,32,34)
InChIKeyJABZRCUXJZITHW-UHFFFAOYSA-N
XLogP5.12
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol
CID 131728612
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
CID 10152999
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
CID 25099191
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine
CID 21041265
N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
CID 10196384
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-phenylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10209562
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 67014664
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
CID 21041318
5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 70666056
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine
CID 126641221
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine
CID 131708543
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine
CID 155171944

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine (CID 131728613) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine is CCC(NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
The InChIKey is JABZRCUXJZITHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N6O5S/c1-2-22(39-16-18-6-4-3-5-7-18)33-40(35,36)34-24-23(19-8-10-20(27)11-9-19)25(32-17-31-24)37-12-13-38-26-29-14-21(28)15-30-26/h3-11,14-15,17,22,33H,2,12-13,16H2,1H3,(H,31,32,34).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine has a molecular weight of 694.41 g/mol, XLogP of 5.12, 14 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-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 131728613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).