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

C25H25BrN6O4S2 — CID 21041251

IUPAC4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)Cc3ccccc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C25H25BrN6O4S2/c1-32(16-18-6-4-3-5-7-18)38(33,34)31-23-22(19-8-10-20(26)11-9-19)24(30-17-29-23)35-12-13-36-25-27-14-21(37-2)15-28-25/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,29,30,31)
InChIKeyFPSBOJCFAPFIAD-UHFFFAOYSA-N
MW617.55 g/mol
LogP4.66
Rot. Bonds12

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

4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine (PubChem CID 21041251) has the molecular formula C25H25BrN6O4S2 and a molecular weight of 617.55 g/mol. Its IUPAC name is 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine.

Molecular Properties

Compound Name4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
PubChem CID21041251
Molecular FormulaC25H25BrN6O4S2
Molecular Weight617.55 g/mol
Exact Mass616.06
IUPAC Name4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)Cc3ccccc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C25H25BrN6O4S2/c1-32(16-18-6-4-3-5-7-18)38(33,34)31-23-22(19-8-10-20(26)11-9-19)24(30-17-29-23)35-12-13-36-25-27-14-21(37-2)15-28-25/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,29,30,31)
InChIKeyFPSBOJCFAPFIAD-UHFFFAOYSA-N
XLogP4.66
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
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 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?
The IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine (CID 21041251) is 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine.
What is the SMILES notation for 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?
The canonical SMILES for 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)Cc3ccccc3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?
The InChIKey is FPSBOJCFAPFIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O4S2/c1-32(16-18-6-4-3-5-7-18)38(33,34)31-23-22(19-8-10-20(26)11-9-19)24(30-17-29-23)35-12-13-36-25-27-14-21(37-2)15-28-25/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine?
4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine has a molecular weight of 617.55 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine is sourced from PubChem (CID 21041251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).