4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine

C24H22Br2N6O4S — CID 21041249

IUPAC4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
SMILESCN(Cc1ccccc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H22Br2N6O4S/c1-32(15-17-5-3-2-4-6-17)37(33,34)31-22-21(18-7-9-19(25)10-8-18)23(30-16-29-22)35-11-12-36-24-27-13-20(26)14-28-24/h2-10,13-14,16H,11-12,15H2,1H3,(H,29,30,31)
InChIKeyKUJMAODMTWXUGC-UHFFFAOYSA-N
MW650.35 g/mol
LogP4.71
Rot. Bonds11

About 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine

4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine (PubChem CID 21041249) has the molecular formula C24H22Br2N6O4S and a molecular weight of 650.35 g/mol. Its IUPAC name is 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine.

Molecular Properties

Compound Name4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
PubChem CID21041249
Molecular FormulaC24H22Br2N6O4S
Molecular Weight650.35 g/mol
Exact Mass647.98
IUPAC Name4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
SMILESCN(Cc1ccccc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C24H22Br2N6O4S/c1-32(15-17-5-3-2-4-6-17)37(33,34)31-22-21(18-7-9-19(25)10-8-18)23(30-16-29-22)35-11-12-36-24-27-13-20(26)14-28-24/h2-10,13-14,16H,11-12,15H2,1H3,(H,29,30,31)
InChIKeyKUJMAODMTWXUGC-UHFFFAOYSA-N
XLogP4.71
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.35
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine?
The IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine (CID 21041249) is 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine.
What is the SMILES notation for 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine?
The canonical SMILES for 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine is CN(Cc1ccccc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine?
The InChIKey is KUJMAODMTWXUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N6O4S/c1-32(15-17-5-3-2-4-6-17)37(33,34)31-22-21(18-7-9-19(25)10-8-18)23(30-16-29-22)35-11-12-36-24-27-13-20(26)14-28-24/h2-10,13-14,16H,11-12,15H2,1H3,(H,29,30,31).
What are the key properties of 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine?
4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine has a molecular weight of 650.35 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine is sourced from PubChem (CID 21041249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).