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

C40H46Cl2N12O9S3 — CID 157269745

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

5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-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 157269745) has the molecular formula C40H46Cl2N12O9S3 and a molecular weight of 1005.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-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: 157269745
• Molecular Formula: C40H46Cl2N12O9S3
• Molecular Weight: 1005.99 g/mol
• Exact Mass: 1004.20
• IUPAC Name: 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
• SMILES: CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Cl)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H23ClN6O5S.C20H23ClN6O4S2/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)31-9-10-32-20-22-11-16(30-2)12-23-20;1-3-8-26-33(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/h2*4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27)
• InChIKey: AYJZVRVNHLGVJE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 265.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.99
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;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-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine (CID 157269745) is 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;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-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;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-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Cl)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?

The InChIKey is AYJZVRVNHLGVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O5S.C20H23ClN6O4S2/c1-3-8-26-33(28,29)27-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)31-9-10-32-20-22-11-16(30-2)12-23-20;1-3-8-26-33(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/h2*4-7,11-13,26H,3,8-10H2,1-2H3,(H,24,25,27).

What are the key properties of 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine?

5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-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 1005.99 g/mol, XLogP of 6.13, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 157269745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).