5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine

C13H14BrClN4O3S — CID 91453886

IUPAC5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine
SMILESCOC(C)NS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C13H14BrClN4O3S/c1-8(22-2)18-23(20,21)19-13-11(12(15)16-7-17-13)9-3-5-10(14)6-4-9/h3-8,18H,1-2H3,(H,16,17,19)
InChIKeyVXBLZDQGQLPXQA-UHFFFAOYSA-N
MW421.70 g/mol
LogP2.80
Rot. Bonds6

About 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine (PubChem CID 91453886) has the molecular formula C13H14BrClN4O3S and a molecular weight of 421.70 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine
PubChem CID91453886
Molecular FormulaC13H14BrClN4O3S
Molecular Weight421.70 g/mol
Exact Mass419.97
IUPAC Name5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine
SMILESCOC(C)NS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C13H14BrClN4O3S/c1-8(22-2)18-23(20,21)19-13-11(12(15)16-7-17-13)9-3-5-10(14)6-4-9/h3-8,18H,1-2H3,(H,16,17,19)
InChIKeyVXBLZDQGQLPXQA-UHFFFAOYSA-N
XLogP2.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.70
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine (CID 91453886) is 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine is COC(C)NS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is VXBLZDQGQLPXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O3S/c1-8(22-2)18-23(20,21)19-13-11(12(15)16-7-17-13)9-3-5-10(14)6-4-9/h3-8,18H,1-2H3,(H,16,17,19).
What are the key properties of 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 421.70 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 91453886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).