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

C24H29BrN6O4S2 — CID 58688009

IUPAC5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCC3CCCCC3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C24H29BrN6O4S2/c1-36-20-14-26-24(27-15-20)35-12-11-34-23-21(18-7-9-19(25)10-8-18)22(28-16-29-23)31-37(32,33)30-13-17-5-3-2-4-6-17/h7-10,14-17,30H,2-6,11-13H2,1H3,(H,28,29,31)
InChIKeyDLOMDGSKAGJEIJ-UHFFFAOYSA-N
MW609.57 g/mol
LogP4.70
Rot. Bonds12

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

5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 58688009) has the molecular formula C24H29BrN6O4S2 and a molecular weight of 609.57 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID58688009
Molecular FormulaC24H29BrN6O4S2
Molecular Weight609.57 g/mol
Exact Mass608.09
IUPAC Name5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCC3CCCCC3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C24H29BrN6O4S2/c1-36-20-14-26-24(27-15-20)35-12-11-34-23-21(18-7-9-19(25)10-8-18)22(28-16-29-23)31-37(32,33)30-13-17-5-3-2-4-6-17/h7-10,14-17,30H,2-6,11-13H2,1H3,(H,28,29,31)
InChIKeyDLOMDGSKAGJEIJ-UHFFFAOYSA-N
XLogP4.70
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.57
LogP ≤ 54.70
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-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 58688009) is 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCC3CCCCC3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is DLOMDGSKAGJEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6O4S2/c1-36-20-14-26-24(27-15-20)35-12-11-34-23-21(18-7-9-19(25)10-8-18)22(28-16-29-23)31-37(32,33)30-13-17-5-3-2-4-6-17/h7-10,14-17,30H,2-6,11-13H2,1H3,(H,28,29,31).
What are the key properties of 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 609.57 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(cyclohexylmethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 58688009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).