1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea

C25H19Cl2N7O4S — CID 134201293

About 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea

1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201293) has the molecular formula C25H19Cl2N7O4S and a molecular weight of 584.45 g/mol. Its IUPAC name is 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
• PubChem CID: 134201293
• Molecular Formula: C25H19Cl2N7O4S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.06
• IUPAC Name: 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
• SMILES: CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(Cl)c(C#N)c2)cc1OC
• InChI: InChI=1S/C25H19Cl2N7O4S/c1-29-25(35)34(23-7-5-17(14-32-23)39(36,37)33-24-30-8-3-9-31-24)21-12-20(27)18(11-22(21)38-2)15-4-6-19(26)16(10-15)13-28/h3-12,14H,1-2H3,(H,29,35)(H,30,31,33)
• InChIKey: IFAYMMRKDWAAHI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?

The IUPAC name of 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (CID 134201293) is 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.

What is the SMILES notation for 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?

The canonical SMILES for 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(Cl)c(-c2ccc(Cl)c(C#N)c2)cc1OC.

What is the InChIKey of 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?

The InChIKey is IFAYMMRKDWAAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N7O4S/c1-29-25(35)34(23-7-5-17(14-32-23)39(36,37)33-24-30-8-3-9-31-24)21-12-20(27)18(11-22(21)38-2)15-4-6-19(26)16(10-15)13-28/h3-12,14H,1-2H3,(H,29,35)(H,30,31,33).

What are the key properties of 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?

1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 584.45 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).