methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate

C20H17ClFN3O3S — CID 163242808

IUPACmethyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate
SMILESCOC(=O)c1cccc(S(=O)Nc2nc(Cl)c(F)c(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H17ClFN3O3S/c1-11-6-4-7-12(2)15(11)17-16(22)18(21)24-20(23-17)25-29(27)14-9-5-8-13(10-14)19(26)28-3/h4-10H,1-3H3,(H,23,24,25)
InChIKeyGKQGNEXQMNPGNN-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.47
Rot. Bonds5

About methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate

methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate (PubChem CID 163242808) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate
PubChem CID163242808
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Namemethyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate
SMILESCOC(=O)c1cccc(S(=O)Nc2nc(Cl)c(F)c(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C20H17ClFN3O3S/c1-11-6-4-7-12(2)15(11)17-16(22)18(21)24-20(23-17)25-29(27)14-9-5-8-13(10-14)19(26)28-3/h4-10H,1-3H3,(H,23,24,25)
InChIKeyGKQGNEXQMNPGNN-UHFFFAOYSA-N
XLogP4.47
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate with MolForge

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Related Compounds

methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate
CID 170381787
methyl 3-chlorosulfinylbenzoate
CID 130946697
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242970
methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
CID 163243082
methyl 3-fluorobenzoate
CID 521184
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
CID 163242642
methyl 3-(2-methyl-6-sulfanylphenyl)benzoate
CID 174321079
tert-butyl 4-[[[3-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfinamoylbenzoyl]amino]methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 166998822
methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
CID 67961581

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate?
The IUPAC name of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate (CID 163242808) is methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate.
What is the SMILES notation for methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate?
The canonical SMILES for methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate is COC(=O)c1cccc(S(=O)Nc2nc(Cl)c(F)c(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate?
The InChIKey is GKQGNEXQMNPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-11-6-4-7-12(2)15(11)17-16(22)18(21)24-20(23-17)25-29(27)14-9-5-8-13(10-14)19(26)28-3/h4-10H,1-3H3,(H,23,24,25).
What are the key properties of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate?
methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate has a molecular weight of 433.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate is sourced from PubChem (CID 163242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).