5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine

C22H19Br2N7O4S — CID 21041262

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(NCc1cccnc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H19Br2N7O4S/c23-17-5-3-16(4-6-17)19-20(31-36(32,33)30-11-15-2-1-7-25-10-15)28-14-29-21(19)34-8-9-35-22-26-12-18(24)13-27-22/h1-7,10,12-14,30H,8-9,11H2,(H,28,29,31)
InChIKeyMVRLAADMGUSBSU-UHFFFAOYSA-N
MW637.31 g/mol
LogP3.76
Rot. Bonds11

About 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041262) has the molecular formula C22H19Br2N7O4S and a molecular weight of 637.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine
PubChem CID21041262
Molecular FormulaC22H19Br2N7O4S
Molecular Weight637.31 g/mol
Exact Mass634.96
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(NCc1cccnc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C22H19Br2N7O4S/c23-17-5-3-16(4-6-17)19-20(31-36(32,33)30-11-15-2-1-7-25-10-15)28-14-29-21(19)34-8-9-35-22-26-12-18(24)13-27-22/h1-7,10,12-14,30H,8-9,11H2,(H,28,29,31)
InChIKeyMVRLAADMGUSBSU-UHFFFAOYSA-N
XLogP3.76
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041262) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine is O=S(=O)(NCc1cccnc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is MVRLAADMGUSBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2N7O4S/c23-17-5-3-16(4-6-17)19-20(31-36(32,33)30-11-15-2-1-7-25-10-15)28-14-29-21(19)34-8-9-35-22-26-12-18(24)13-27-22/h1-7,10,12-14,30H,8-9,11H2,(H,28,29,31).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 637.31 g/mol, XLogP of 3.76, 11 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-(pyridin-3-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).