N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide

C19H20BrN5O4S2 — CID 10152668

IUPACN-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5O4S2/c1-3-31(26,27)25-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)28-8-9-29-19-21-10-15(30-2)11-22-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24,25)
InChIKeyRZCPIUOIBGUJAA-UHFFFAOYSA-N
MW526.44 g/mol
LogP3.64
Rot. Bonds10

About N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide

N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide (PubChem CID 10152668) has the molecular formula C19H20BrN5O4S2 and a molecular weight of 526.44 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
PubChem CID10152668
Molecular FormulaC19H20BrN5O4S2
Molecular Weight526.44 g/mol
Exact Mass525.01
IUPAC NameN-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5O4S2/c1-3-31(26,27)25-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)28-8-9-29-19-21-10-15(30-2)11-22-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24,25)
InChIKeyRZCPIUOIBGUJAA-UHFFFAOYSA-N
XLogP3.64
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 53.64
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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
The IUPAC name of N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide (CID 10152668) is N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
The InChIKey is RZCPIUOIBGUJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O4S2/c1-3-31(26,27)25-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)28-8-9-29-19-21-10-15(30-2)11-22-19/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide has a molecular weight of 526.44 g/mol, XLogP of 3.64, 10 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-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 10152668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).