5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine

C20H21Br2N5O4S — CID 70666056

IUPAC5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCOc2ccc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H21Br2N5O4S/c1-2-9-26-32(28,29)27-19-18(14-3-5-15(21)6-4-14)20(25-13-24-19)31-11-10-30-17-8-7-16(22)12-23-17/h3-8,12-13,26H,2,9-11H2,1H3,(H,24,25,27)
InChIKeyHKEXOXCBANMXIX-UHFFFAOYSA-N
MW587.29 g/mol
LogP4.18
Rot. Bonds11

About 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine (PubChem CID 70666056) has the molecular formula C20H21Br2N5O4S and a molecular weight of 587.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
PubChem CID70666056
Molecular FormulaC20H21Br2N5O4S
Molecular Weight587.29 g/mol
Exact Mass584.97
IUPAC Name5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCOc2ccc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H21Br2N5O4S/c1-2-9-26-32(28,29)27-19-18(14-3-5-15(21)6-4-14)20(25-13-24-19)31-11-10-30-17-8-7-16(22)12-23-17/h3-8,12-13,26H,2,9-11H2,1H3,(H,24,25,27)
InChIKeyHKEXOXCBANMXIX-UHFFFAOYSA-N
XLogP4.18
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.29
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine (CID 70666056) is 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is CCCNS(=O)(=O)Nc1ncnc(OCCOc2ccc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The InChIKey is HKEXOXCBANMXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N5O4S/c1-2-9-26-32(28,29)27-19-18(14-3-5-15(21)6-4-14)20(25-13-24-19)31-11-10-30-17-8-7-16(22)12-23-17/h3-8,12-13,26H,2,9-11H2,1H3,(H,24,25,27).
What are the key properties of 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine has a molecular weight of 587.29 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 70666056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).