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

C22H19BrClN7O4S — CID 21041318

IUPAC6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccn1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19BrClN7O4S/c23-16-11-26-22(27-12-16)35-10-9-34-21-19(15-4-6-17(24)7-5-15)20(28-14-29-21)31-36(32,33)30-13-18-3-1-2-8-25-18/h1-8,11-12,14,30H,9-10,13H2,(H,28,29,31)
InChIKeyRCUPHBJPFQPIHU-UHFFFAOYSA-N
MW592.86 g/mol
LogP3.65
Rot. Bonds11

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

6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041318) has the molecular formula C22H19BrClN7O4S and a molecular weight of 592.86 g/mol. Its IUPAC name is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
PubChem CID21041318
Molecular FormulaC22H19BrClN7O4S
Molecular Weight592.86 g/mol
Exact Mass591.01
IUPAC Name6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccn1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19BrClN7O4S/c23-16-11-26-22(27-12-16)35-10-9-34-21-19(15-4-6-17(24)7-5-15)20(28-14-29-21)31-36(32,33)30-13-18-3-1-2-8-25-18/h1-8,11-12,14,30H,9-10,13H2,(H,28,29,31)
InChIKeyRCUPHBJPFQPIHU-UHFFFAOYSA-N
XLogP3.65
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.86
LogP ≤ 53.65
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 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041318) is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine is O=S(=O)(NCc1ccccn1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is RCUPHBJPFQPIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN7O4S/c23-16-11-26-22(27-12-16)35-10-9-34-21-19(15-4-6-17(24)7-5-15)20(28-14-29-21)31-36(32,33)30-13-18-3-1-2-8-25-18/h1-8,11-12,14,30H,9-10,13H2,(H,28,29,31).
What are the key properties of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine?
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 592.86 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).