5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol

C34H46Br2N8O8S2 — CID 159101595

IUPAC5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOC(C)(C)C)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H27BrN4O4S.C15H19BrN4O4S/c1-5-10-23-29(25,26)24-17-16(14-6-8-15(20)9-7-14)18(22-13-21-17)27-11-12-28-19(2,3)4;1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21/h6-9,13,23H,5,10-12H2,1-4H3,(H,21,22,24);3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20)
InChIKeyKDIVTHHNLFVCQU-UHFFFAOYSA-N
MW918.73 g/mol
LogP5.69
Rot. Bonds19

About 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol

5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol (PubChem CID 159101595) has the molecular formula C34H46Br2N8O8S2 and a molecular weight of 918.73 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
PubChem CID159101595
Molecular FormulaC34H46Br2N8O8S2
Molecular Weight918.73 g/mol
Exact Mass916.12
IUPAC Name5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOC(C)(C)C)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H27BrN4O4S.C15H19BrN4O4S/c1-5-10-23-29(25,26)24-17-16(14-6-8-15(20)9-7-14)18(22-13-21-17)27-11-12-28-19(2,3)4;1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21/h6-9,13,23H,5,10-12H2,1-4H3,(H,21,22,24);3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20)
InChIKeyKDIVTHHNLFVCQU-UHFFFAOYSA-N
XLogP5.69
TPSA215.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.73
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The IUPAC name of 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol (CID 159101595) is 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol is CCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOC(C)(C)C)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The InChIKey is KDIVTHHNLFVCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O4S.C15H19BrN4O4S/c1-5-10-23-29(25,26)24-17-16(14-6-8-15(20)9-7-14)18(22-13-21-17)27-11-12-28-19(2,3)4;1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21/h6-9,13,23H,5,10-12H2,1-4H3,(H,21,22,24);3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20).
What are the key properties of 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol has a molecular weight of 918.73 g/mol, XLogP of 5.69, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 159101595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).