5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine

C23H22BrN7O5S — CID 91396137

IUPAC5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccnc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C23H22BrN7O5S/c1-31(18-4-3-9-25-12-18)37(32,33)30-21-20(16-5-7-17(24)8-6-16)22(29-15-28-21)35-10-11-36-23-26-13-19(34-2)14-27-23/h3-9,12-15H,10-11H2,1-2H3,(H,28,29,30)
InChIKeyRZMHAFWDYQRCCM-UHFFFAOYSA-N
MW588.44 g/mol
LogP3.35
Rot. Bonds11

About 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine

5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine (PubChem CID 91396137) has the molecular formula C23H22BrN7O5S and a molecular weight of 588.44 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine
PubChem CID91396137
Molecular FormulaC23H22BrN7O5S
Molecular Weight588.44 g/mol
Exact Mass587.06
IUPAC Name5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccnc3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C23H22BrN7O5S/c1-31(18-4-3-9-25-12-18)37(32,33)30-21-20(16-5-7-17(24)8-6-16)22(29-15-28-21)35-10-11-36-23-26-13-19(34-2)14-27-23/h3-9,12-15H,10-11H2,1-2H3,(H,28,29,30)
InChIKeyRZMHAFWDYQRCCM-UHFFFAOYSA-N
XLogP3.35
TPSA141.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Macitentan
CID 16004692
Aprocitentan
CID 25099191
Macitentan Impurity 27
CID 21041264
5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041283
N-Despropyl-N-ethyl Macitentan
CID 71462322
4-[[Benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
CID 21041249
N-Despropyl-N-methyl Macitentan
CID 21041267
5-(4-bromophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 21041273
N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-(phenylmethyl)sulfamide
CID 67952994
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine
CID 71456863
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide
CID 71455060
4-[[Benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
CID 71455064

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine (CID 91396137) is 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine is COc1cnc(OCCOc2ncnc(NS(=O)(=O)N(C)c3cccnc3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine?
The InChIKey is RZMHAFWDYQRCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O5S/c1-31(18-4-3-9-25-12-18)37(32,33)30-21-20(16-5-7-17(24)8-6-16)22(29-15-28-21)35-10-11-36-23-26-13-19(34-2)14-27-23/h3-9,12-15H,10-11H2,1-2H3,(H,28,29,30).
What are the key properties of 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine?
5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine has a molecular weight of 588.44 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-6-[[methyl(pyridin-3-yl)sulfamoyl]amino]pyrimidine is sourced from PubChem (CID 91396137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).