5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine

C16H12Br2N5O4S- — CID 126641221

IUPAC5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine
SMILESO=S([O-])Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H13Br2N5O4S/c17-11-3-1-10(2-4-11)13-14(23-28(24)25)21-9-22-15(13)26-5-6-27-16-19-7-12(18)8-20-16/h1-4,7-9H,5-6H2,(H,24,25)(H,21,22,23)/p-1
InChIKeyKQHVROOKLPDZBN-UHFFFAOYSA-M
MW530.18 g/mol
LogP3.12
Rot. Bonds8

About 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine

5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine (PubChem CID 126641221) has the molecular formula C16H12Br2N5O4S- and a molecular weight of 530.18 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine
PubChem CID126641221
Molecular FormulaC16H12Br2N5O4S-
Molecular Weight530.18 g/mol
Exact Mass527.90
IUPAC Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine
SMILESO=S([O-])Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H13Br2N5O4S/c17-11-3-1-10(2-4-11)13-14(23-28(24)25)21-9-22-15(13)26-5-6-27-16-19-7-12(18)8-20-16/h1-4,7-9H,5-6H2,(H,24,25)(H,21,22,23)/p-1
InChIKeyKQHVROOKLPDZBN-UHFFFAOYSA-M
XLogP3.12
TPSA122.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine (CID 126641221) is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine is O=S([O-])Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine?
The InChIKey is KQHVROOKLPDZBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13Br2N5O4S/c17-11-3-1-10(2-4-11)13-14(23-28(24)25)21-9-22-15(13)26-5-6-27-16-19-7-12(18)8-20-16/h1-4,7-9H,5-6H2,(H,24,25)(H,21,22,23)/p-1.
What are the key properties of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine?
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine has a molecular weight of 530.18 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfinatoamino)pyrimidine is sourced from PubChem (CID 126641221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).