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

C18H19BrN6O4S2 — CID 21041288

IUPAC5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN6O4S2/c1-20-31(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)28-7-8-29-18-21-9-14(30-2)10-22-18/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24,25)
InChIKeyKSGHGYRWLMKYNA-UHFFFAOYSA-N
MW527.43 g/mol
LogP2.75
Rot. Bonds10

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

5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 21041288) has the molecular formula C18H19BrN6O4S2 and a molecular weight of 527.43 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID21041288
Molecular FormulaC18H19BrN6O4S2
Molecular Weight527.43 g/mol
Exact Mass526.01
IUPAC Name5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN6O4S2/c1-20-31(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)28-7-8-29-18-21-9-14(30-2)10-22-18/h3-6,9-11,20H,7-8H2,1-2H3,(H,23,24,25)
InChIKeyKSGHGYRWLMKYNA-UHFFFAOYSA-N
XLogP2.75
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 52.75
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 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 21041288) is 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is KSGHGYRWLMKYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O4S2/c1-20-31(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)28-7-8-29-18-21-9-14(30-2)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)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 527.43 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(methylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 21041288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).