methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate

C18H18ClN5O4S — CID 163243729

IUPACmethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(C)n1
InChIInChI=1S/C18H18ClN5O4S/c1-10-6-5-7-11(2)16(10)12-8-14(19)21-18(20-12)23-29(26,27)15-9-13(17(25)28-4)22-24(15)3/h5-9H,1-4H3,(H,20,21,23)
InChIKeyZJQLPWOIEZRJGD-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.73
Rot. Bonds5

About methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate

methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate (PubChem CID 163243729) has the molecular formula C18H18ClN5O4S and a molecular weight of 435.89 g/mol. Its IUPAC name is methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate
PubChem CID163243729
Molecular FormulaC18H18ClN5O4S
Molecular Weight435.89 g/mol
Exact Mass435.08
IUPAC Namemethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(C)n1
InChIInChI=1S/C18H18ClN5O4S/c1-10-6-5-7-11(2)16(10)12-8-14(19)21-18(20-12)23-29(26,27)15-9-13(17(25)28-4)22-24(15)3/h5-9H,1-4H3,(H,20,21,23)
InChIKeyZJQLPWOIEZRJGD-UHFFFAOYSA-N
XLogP2.73
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

Methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242799
Methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242941
5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid
CID 163243496
5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid
CID 163243648
3-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 163243669
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
CID 163243719
Methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylate
CID 163243720
3-[[4-(2,6-Dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid
CID 163243886
Ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 163243889
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate
CID 163243906
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
CID 163243958
Ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
CID 166998435

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate (CID 163243729) is methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate is COC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(C)n1.
What is the InChIKey of methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is ZJQLPWOIEZRJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4S/c1-10-6-5-7-11(2)16(10)12-8-14(19)21-18(20-12)23-29(26,27)15-9-13(17(25)28-4)22-24(15)3/h5-9H,1-4H3,(H,20,21,23).
What are the key properties of methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate?
methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 435.89 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 163243729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).