5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine

C18H19BrN6O5S — CID 21041272

IUPAC5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine
SMILESCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN6O5S/c1-20-31(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(28-2)10-22-18/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24,25)
InChIKeyJBMDWSYCKXKSIX-UHFFFAOYSA-N
MW511.36 g/mol
LogP2.04
Rot. Bonds10

About 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041272) has the molecular formula C18H19BrN6O5S and a molecular weight of 511.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine
PubChem CID21041272
Molecular FormulaC18H19BrN6O5S
Molecular Weight511.36 g/mol
Exact Mass510.03
IUPAC Name5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine
SMILESCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN6O5S/c1-20-31(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(28-2)10-22-18/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24,25)
InChIKeyJBMDWSYCKXKSIX-UHFFFAOYSA-N
XLogP2.04
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine (CID 21041272) is 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine is CNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine?
The InChIKey is JBMDWSYCKXKSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O5S/c1-20-31(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(28-2)10-22-18/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24,25).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine has a molecular weight of 511.36 g/mol, XLogP of 2.04, 10 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-methoxypyrimidin-2-yl)oxyethoxy]-N-(methylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).