methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate

C20H19ClN4O4S — CID 163242941

IUPACmethyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)cccc3C)n2)n1
InChIInChI=1S/C20H19ClN4O4S/c1-11-7-5-8-12(2)16(11)17-13(3)18(21)24-20(23-17)25-30(27,28)15-10-6-9-14(22-15)19(26)29-4/h5-10H,1-4H3,(H,23,24,25)
InChIKeySCDGSBHSNCEJKT-UHFFFAOYSA-N
MW446.92 g/mol
LogP3.70
Rot. Bonds5

About methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate

methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate (PubChem CID 163242941) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
PubChem CID163242941
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Namemethyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)cccc3C)n2)n1
InChIInChI=1S/C20H19ClN4O4S/c1-11-7-5-8-12(2)16(11)17-13(3)18(21)24-20(23-17)25-30(27,28)15-10-6-9-14(22-15)19(26)29-4/h5-10H,1-4H3,(H,23,24,25)
InChIKeySCDGSBHSNCEJKT-UHFFFAOYSA-N
XLogP3.70
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate (CID 163242941) is methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate is COC(=O)c1cccc(S(=O)(=O)Nc2nc(Cl)c(C)c(-c3c(C)cccc3C)n2)n1.
What is the InChIKey of methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate?
The InChIKey is SCDGSBHSNCEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-11-7-5-8-12(2)16(11)17-13(3)18(21)24-20(23-17)25-30(27,28)15-10-6-9-14(22-15)19(26)29-4/h5-10H,1-4H3,(H,23,24,25).
What are the key properties of methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate?
methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate has a molecular weight of 446.92 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 163242941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).