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

C19H21ClN6O4S2 — CID 58688008

IUPAC5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN6O4S2/c1-3-25-32(27,28)26-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)29-8-9-30-19-21-10-15(31-2)11-22-19/h4-7,10-12,25H,3,8-9H2,1-2H3,(H,23,24,26)
InChIKeyFWIARXJRYJCABB-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.03
Rot. Bonds11

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

5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 58688008) has the molecular formula C19H21ClN6O4S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID58688008
Molecular FormulaC19H21ClN6O4S2
Molecular Weight497.00 g/mol
Exact Mass496.08
IUPAC Name5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN6O4S2/c1-3-25-32(27,28)26-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)29-8-9-30-19-21-10-15(31-2)11-22-19/h4-7,10-12,25H,3,8-9H2,1-2H3,(H,23,24,26)
InChIKeyFWIARXJRYJCABB-UHFFFAOYSA-N
XLogP3.03
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.03
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)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 58688008) is 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is FWIARXJRYJCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O4S2/c1-3-25-32(27,28)26-17-16(13-4-6-14(20)7-5-13)18(24-12-23-17)29-8-9-30-19-21-10-15(31-2)11-22-19/h4-7,10-12,25H,3,8-9H2,1-2H3,(H,23,24,26).
What are the key properties of 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 497.00 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(ethylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 58688008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).