5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine

C20H23BrN6O4S — CID 58217658

IUPAC5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine
SMILES[2H]c1c([2H])c(-c2c(NS(=O)(=O)NC([2H])([2H])C([2H])([2H])C)ncnc2OCC([2H])([2H])Oc2ncc(C)cn2)c([2H])c([2H])c1Br
InChIInChI=1S/C20H23BrN6O4S/c1-3-8-26-32(28,29)27-18-17(15-4-6-16(21)7-5-15)19(25-13-24-18)30-9-10-31-20-22-11-14(2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)/i3D2,4D,5D,6D,7D,8D2,10D2
InChIKeyKEQJUEFSNTZSBB-REERGVLUSA-N
MW533.47 g/mol
LogP3.12
Rot. Bonds11

About 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine

5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine (PubChem CID 58217658) has the molecular formula C20H23BrN6O4S and a molecular weight of 533.47 g/mol. Its IUPAC name is 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine
PubChem CID58217658
Molecular FormulaC20H23BrN6O4S
Molecular Weight533.47 g/mol
Exact Mass532.13
IUPAC Name5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine
SMILES[2H]c1c([2H])c(-c2c(NS(=O)(=O)NC([2H])([2H])C([2H])([2H])C)ncnc2OCC([2H])([2H])Oc2ncc(C)cn2)c([2H])c([2H])c1Br
InChIInChI=1S/C20H23BrN6O4S/c1-3-8-26-32(28,29)27-18-17(15-4-6-16(21)7-5-15)19(25-13-24-18)30-9-10-31-20-22-11-14(2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)/i3D2,4D,5D,6D,7D,8D2,10D2
InChIKeyKEQJUEFSNTZSBB-REERGVLUSA-N
XLogP3.12
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-bromophenyl)-2-deuterio-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-2-deuterio-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-2-deuterio-6-[1,1-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine
CID 160879403
5-(4-bromophenyl)-6-[2,2-dideuterio-2-(4,6-dideuterio-5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1-dideuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-6-[2,2-dideuterio-2-(4,6-dideuterio-5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine;5-(4-bromophenyl)-N-(1,1-dideuteriopropylsulfamoyl)-6-[1,1,2,2-tetradeuterio-2-(4,6-dideuterio-5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;5-(4-bromophenyl)-N-(propylsulfamoyl)-6-[1,1,2,2-tetradeuterio-2-(4,6-dideuterio-5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 158352071
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
CID 10152999
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine
CID 131708543
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(butylsulfamoyl)-5-pyrazolo[1,5-a]pyridin-6-ylpyrimidin-4-amine
CID 155171944
5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 70666056
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
CID 25099191
5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 21041297
N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
CID 10196384
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine
CID 21041265
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
CID 21041318
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine
CID 131728613

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine (CID 58217658) is 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine is [2H]c1c([2H])c(-c2c(NS(=O)(=O)NC([2H])([2H])C([2H])([2H])C)ncnc2OCC([2H])([2H])Oc2ncc(C)cn2)c([2H])c([2H])c1Br.
What is the InChIKey of 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
The InChIKey is KEQJUEFSNTZSBB-REERGVLUSA-N. The full InChI is InChI=1S/C20H23BrN6O4S/c1-3-8-26-32(28,29)27-18-17(15-4-6-16(21)7-5-15)19(25-13-24-18)30-9-10-31-20-22-11-14(2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)/i3D2,4D,5D,6D,7D,8D2,10D2.
What are the key properties of 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine?
5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine has a molecular weight of 533.47 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3,5,6-tetradeuteriophenyl)-6-[2,2-dideuterio-2-(5-methylpyrimidin-2-yl)oxyethoxy]-N-(1,1,2,2-tetradeuteriopropylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 58217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).