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

C25H22ClFN6O4S — CID 134201227

IUPAC1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C25H22ClFN6O4S/c1-15-11-16(5-7-19(15)26)18-12-22(37-3)21(13-20(18)27)33(25(34)28-2)23-8-6-17(14-31-23)38(35,36)32-24-29-9-4-10-30-24/h4-14H,1-3H3,(H,28,34)(H,29,30,32)
InChIKeyBHLMVRNRCHRWJZ-UHFFFAOYSA-N
MW557.01 g/mol
LogP4.93
Rot. Bonds7

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

1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201227) has the molecular formula C25H22ClFN6O4S and a molecular weight of 557.01 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201227
Molecular FormulaC25H22ClFN6O4S
Molecular Weight557.01 g/mol
Exact Mass556.11
IUPAC Name1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C25H22ClFN6O4S/c1-15-11-16(5-7-19(15)26)18-12-22(37-3)21(13-20(18)27)33(25(34)28-2)23-8-6-17(14-31-23)38(35,36)32-24-29-9-4-10-30-24/h4-14H,1-3H3,(H,28,34)(H,29,30,32)
InChIKeyBHLMVRNRCHRWJZ-UHFFFAOYSA-N
XLogP4.93
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea (CID 134201227) is 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(Cl)c(C)c2)cc1OC.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is BHLMVRNRCHRWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O4S/c1-15-11-16(5-7-19(15)26)18-12-22(37-3)21(13-20(18)27)33(25(34)28-2)23-8-6-17(14-31-23)38(35,36)32-24-29-9-4-10-30-24/h4-14H,1-3H3,(H,28,34)(H,29,30,32).
What are the key properties of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea?
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 557.01 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).