5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine

C19H18Br2N6O4S — CID 21041266

IUPAC5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C19H18Br2N6O4S/c20-13-3-1-12(2-4-13)16-17(27-32(28,29)26-15-5-6-15)24-11-25-18(16)30-7-8-31-19-22-9-14(21)10-23-19/h1-4,9-11,15,26H,5-8H2,(H,24,25,27)
InChIKeyLKOLDYBWXOYQMQ-UHFFFAOYSA-N
MW586.27 g/mol
LogP3.33
Rot. Bonds10

About 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041266) has the molecular formula C19H18Br2N6O4S and a molecular weight of 586.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine
PubChem CID21041266
Molecular FormulaC19H18Br2N6O4S
Molecular Weight586.27 g/mol
Exact Mass583.95
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine
SMILESO=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C19H18Br2N6O4S/c20-13-3-1-12(2-4-13)16-17(27-32(28,29)26-15-5-6-15)24-11-25-18(16)30-7-8-31-19-22-9-14(21)10-23-19/h1-4,9-11,15,26H,5-8H2,(H,24,25,27)
InChIKeyLKOLDYBWXOYQMQ-UHFFFAOYSA-N
XLogP3.33
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine (CID 21041266) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine is O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CC1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine?
The InChIKey is LKOLDYBWXOYQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N6O4S/c20-13-3-1-12(2-4-13)16-17(27-32(28,29)26-15-5-6-15)24-11-25-18(16)30-7-8-31-19-22-9-14(21)10-23-19/h1-4,9-11,15,26H,5-8H2,(H,24,25,27).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine has a molecular weight of 586.27 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopropylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).