N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide

C20H20Br2N6O5S — CID 71455060

IUPACN-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide
SMILESO=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C20H20Br2N6O5S/c21-15-3-1-14(2-4-15)17-18(27-34(29,30)28-5-7-31-8-6-28)25-13-26-19(17)32-9-10-33-20-23-11-16(22)12-24-20/h1-4,11-13H,5-10H2,(H,25,26,27)
InChIKeyXCUHHFLCIVGCRF-UHFFFAOYSA-N
MW616.29 g/mol
LogP2.91
Rot. Bonds9

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

N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide (PubChem CID 71455060) has the molecular formula C20H20Br2N6O5S and a molecular weight of 616.29 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide
PubChem CID71455060
Molecular FormulaC20H20Br2N6O5S
Molecular Weight616.29 g/mol
Exact Mass613.96
IUPAC NameN-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide
SMILESO=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C20H20Br2N6O5S/c21-15-3-1-14(2-4-15)17-18(27-34(29,30)28-5-7-31-8-6-28)25-13-26-19(17)32-9-10-33-20-23-11-16(22)12-24-20/h1-4,11-13H,5-10H2,(H,25,26,27)
InChIKeyXCUHHFLCIVGCRF-UHFFFAOYSA-N
XLogP2.91
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide?
The IUPAC name of N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide (CID 71455060) is N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide?
The canonical SMILES for N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide is O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)N1CCOCC1.
What is the InChIKey of N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide?
The InChIKey is XCUHHFLCIVGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N6O5S/c21-15-3-1-14(2-4-15)17-18(27-34(29,30)28-5-7-31-8-6-28)25-13-26-19(17)32-9-10-33-20-23-11-16(22)12-24-20/h1-4,11-13H,5-10H2,(H,25,26,27).
What are the key properties of N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide?
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide has a molecular weight of 616.29 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]morpholine-4-sulfonamide is sourced from PubChem (CID 71455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).