5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine

C20H23ClN6O4S2 — CID 21041297

IUPAC5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6O4S2/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)30-9-10-31-20-22-11-16(32-2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)
InChIKeyQRKZNZMLWQPCPE-UHFFFAOYSA-N
MW511.03 g/mol
LogP3.42
Rot. Bonds12

About 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine

5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041297) has the molecular formula C20H23ClN6O4S2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
PubChem CID21041297
Molecular FormulaC20H23ClN6O4S2
Molecular Weight511.03 g/mol
Exact Mass510.09
IUPAC Name5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6O4S2/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)30-9-10-31-20-22-11-16(32-2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)
InChIKeyQRKZNZMLWQPCPE-UHFFFAOYSA-N
XLogP3.42
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.42
H-Bond Donors ≤ 52
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 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine (CID 21041297) is 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
The InChIKey is QRKZNZMLWQPCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O4S2/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)30-9-10-31-20-22-11-16(32-2)12-23-20/h4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27).
What are the key properties of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?
5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine has a molecular weight of 511.03 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).