1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea

C22H24ClN7O3S — CID 17089811

IUPAC1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(S(N)(=O)=O)cc2)NC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H24ClN7O3S/c1-14-13-15(2)27-21(26-14)29-20(30-22(31)28-18-7-5-17(23)6-8-18)25-12-11-16-3-9-19(10-4-16)34(24,32)33/h3-10,13H,11-12H2,1-2H3,(H2,24,32,33)(H3,25,26,27,28,29,30,31)
InChIKeyXWOIMGXFTZCVMW-UHFFFAOYSA-N
MW502.00 g/mol
LogP3.23
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea

1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea (PubChem CID 17089811) has the molecular formula C22H24ClN7O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea
PubChem CID17089811
Molecular FormulaC22H24ClN7O3S
Molecular Weight502.00 g/mol
Exact Mass501.13
IUPAC Name1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N/CCc2ccc(S(N)(=O)=O)cc2)NC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H24ClN7O3S/c1-14-13-15(2)27-21(26-14)29-20(30-22(31)28-18-7-5-17(23)6-8-18)25-12-11-16-3-9-19(10-4-16)34(24,32)33/h3-10,13H,11-12H2,1-2H3,(H2,24,32,33)(H3,25,26,27,28,29,30,31)
InChIKeyXWOIMGXFTZCVMW-UHFFFAOYSA-N
XLogP3.23
TPSA151.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 17089922
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]urea
CID 17089964
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17089446
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
CID 17090040
1-(4-chlorophenyl)-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 17078277
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chlorophenyl)urea
CID 4873895
3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)propanamide
CID 19220922
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089575
1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089350
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)urea
CID 17038126

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea (CID 17089811) is 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea is Cc1cc(C)nc(N/C(=N/CCc2ccc(S(N)(=O)=O)cc2)NC(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea?
The InChIKey is XWOIMGXFTZCVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3S/c1-14-13-15(2)27-21(26-14)29-20(30-22(31)28-18-7-5-17(23)6-8-18)25-12-11-16-3-9-19(10-4-16)34(24,32)33/h3-10,13H,11-12H2,1-2H3,(H2,24,32,33)(H3,25,26,27,28,29,30,31).
What are the key properties of 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea?
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea has a molecular weight of 502.00 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]urea is sourced from PubChem (CID 17089811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).