N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine

C24H23BrN6O6S — CID 71460621

IUPACN-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine
SMILESCOc1cccc(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIInChI=1S/C24H23BrN6O6S/c1-34-19-8-5-9-20(12-19)37-21-22(31-38(32,33)30-13-17-6-3-2-4-7-17)28-16-29-23(21)35-10-11-36-24-26-14-18(25)15-27-24/h2-9,12,14-16,30H,10-11,13H2,1H3,(H,28,29,31)
InChIKeyWBTXDANWVHPDGU-UHFFFAOYSA-N
MW603.46 g/mol
LogP3.73
Rot. Bonds13

About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine

N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine (PubChem CID 71460621) has the molecular formula C24H23BrN6O6S and a molecular weight of 603.46 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine
PubChem CID71460621
Molecular FormulaC24H23BrN6O6S
Molecular Weight603.46 g/mol
Exact Mass602.06
IUPAC NameN-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine
SMILESCOc1cccc(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIInChI=1S/C24H23BrN6O6S/c1-34-19-8-5-9-20(12-19)37-21-22(31-38(32,33)30-13-17-6-3-2-4-7-17)28-16-29-23(21)35-10-11-36-24-26-14-18(25)15-27-24/h2-9,12,14-16,30H,10-11,13H2,1H3,(H,28,29,31)
InChIKeyWBTXDANWVHPDGU-UHFFFAOYSA-N
XLogP3.73
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(3-methoxyphenoxy)pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine (CID 71460621) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine is COc1cccc(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine?
The InChIKey is WBTXDANWVHPDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O6S/c1-34-19-8-5-9-20(12-19)37-21-22(31-38(32,33)30-13-17-6-3-2-4-7-17)28-16-29-23(21)35-10-11-36-24-26-14-18(25)15-27-24/h2-9,12,14-16,30H,10-11,13H2,1H3,(H,28,29,31).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine has a molecular weight of 603.46 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 71460621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).