N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine

C24H23BrN6O4S — CID 71462320

IUPACN-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine
SMILESCc1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C24H23BrN6O4S/c1-17-7-9-19(10-8-17)21-22(31-36(32,33)30-13-18-5-3-2-4-6-18)28-16-29-23(21)34-11-12-35-24-26-14-20(25)15-27-24/h2-10,14-16,30H,11-13H2,1H3,(H,28,29,31)
InChIKeyBIHSQJMJRJBBHK-UHFFFAOYSA-N
MW571.46 g/mol
LogP3.91
Rot. Bonds11

About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine

N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine (PubChem CID 71462320) has the molecular formula C24H23BrN6O4S and a molecular weight of 571.46 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine
PubChem CID71462320
Molecular FormulaC24H23BrN6O4S
Molecular Weight571.46 g/mol
Exact Mass570.07
IUPAC NameN-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine
SMILESCc1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C24H23BrN6O4S/c1-17-7-9-19(10-8-17)21-22(31-36(32,33)30-13-18-5-3-2-4-6-18)28-16-29-23(21)34-11-12-35-24-26-14-20(25)15-27-24/h2-10,14-16,30H,11-13H2,1H3,(H,28,29,31)
InChIKeyBIHSQJMJRJBBHK-UHFFFAOYSA-N
XLogP3.91
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine (CID 71462320) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine is Cc1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine?
The InChIKey is BIHSQJMJRJBBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O4S/c1-17-7-9-19(10-8-17)21-22(31-36(32,33)30-13-18-5-3-2-4-6-18)28-16-29-23(21)34-11-12-35-24-26-14-20(25)15-27-24/h2-10,14-16,30H,11-13H2,1H3,(H,28,29,31).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine has a molecular weight of 571.46 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 71462320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).