5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane

C25H33BrN6O5S — CID 142151138

IUPAC5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane
SMILESCCC.COc1cnc(OCCOc2ncnc(NS(=O)(=O)NC3CCCC3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H25BrN6O5S.C3H8/c1-32-18-12-24-22(25-13-18)34-11-10-33-21-19(15-6-8-16(23)9-7-15)20(26-14-27-21)29-35(30,31)28-17-4-2-3-5-17;1-3-2/h6-9,12-14,17,28H,2-5,10-11H2,1H3,(H,26,27,29);3H2,1-2H3
InChIKeyNKJFEBKRVMXJAY-UHFFFAOYSA-N
MW609.55 g/mol
LogP4.77
Rot. Bonds11

About 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane

5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane (PubChem CID 142151138) has the molecular formula C25H33BrN6O5S and a molecular weight of 609.55 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane
PubChem CID142151138
Molecular FormulaC25H33BrN6O5S
Molecular Weight609.55 g/mol
Exact Mass608.14
IUPAC Name5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane
SMILESCCC.COc1cnc(OCCOc2ncnc(NS(=O)(=O)NC3CCCC3)c2-c2ccc(Br)cc2)nc1
InChIInChI=1S/C22H25BrN6O5S.C3H8/c1-32-18-12-24-22(25-13-18)34-11-10-33-21-19(15-6-8-16(23)9-7-15)20(26-14-27-21)29-35(30,31)28-17-4-2-3-5-17;1-3-2/h6-9,12-14,17,28H,2-5,10-11H2,1H3,(H,26,27,29);3H2,1-2H3
InChIKeyNKJFEBKRVMXJAY-UHFFFAOYSA-N
XLogP4.77
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.55
LogP ≤ 54.77
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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Related Compounds

Macitentan
CID 16004692
Aprocitentan
CID 25099191
3-[[5-(4-Bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid
CID 11505449
5-(4-bromophenyl)-N-(2-methoxyethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 11757759
Macitentan Impurity 27
CID 21041264
5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 21041278
5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041283
5-(4-bromophenyl)-N-(butylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 21041284
5-(4-bromophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
CID 58688005
N-Despropyl-N-ethyl Macitentan
CID 71462322
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine
CID 71462320
N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-1-propanesulfonamide
CID 9916121

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane?
The IUPAC name of 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane (CID 142151138) is 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane.
What is the SMILES notation for 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane?
The canonical SMILES for 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane is CCC.COc1cnc(OCCOc2ncnc(NS(=O)(=O)NC3CCCC3)c2-c2ccc(Br)cc2)nc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane?
The InChIKey is NKJFEBKRVMXJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O5S.C3H8/c1-32-18-12-24-22(25-13-18)34-11-10-33-21-19(15-6-8-16(23)9-7-15)20(26-14-27-21)29-35(30,31)28-17-4-2-3-5-17;1-3-2/h6-9,12-14,17,28H,2-5,10-11H2,1H3,(H,26,27,29);3H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane?
5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane has a molecular weight of 609.55 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine;propane is sourced from PubChem (CID 142151138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).