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

C21H20ClN3O4S — CID 170381787

IUPACmethyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate
SMILESCOC(=O)c1cccc(S(=O)Nc2nc(Cl)c(OC)c(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C21H20ClN3O4S/c1-12-7-5-8-13(2)16(12)17-18(28-3)19(22)24-21(23-17)25-30(27)15-10-6-9-14(11-15)20(26)29-4/h5-11H,1-4H3,(H,23,24,25)
InChIKeyKLJZQOLBABTWBN-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.34
Rot. Bonds6

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

methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate (PubChem CID 170381787) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate
PubChem CID170381787
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Namemethyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate
SMILESCOC(=O)c1cccc(S(=O)Nc2nc(Cl)c(OC)c(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C21H20ClN3O4S/c1-12-7-5-8-13(2)16(12)17-18(28-3)19(22)24-21(23-17)25-30(27)15-10-6-9-14(11-15)20(26)29-4/h5-11H,1-4H3,(H,23,24,25)
InChIKeyKLJZQOLBABTWBN-UHFFFAOYSA-N
XLogP4.34
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfinamoylbenzoate
CID 163242808
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-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
2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53227079
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate?
The IUPAC name of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate (CID 170381787) is methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate.
What is the SMILES notation for methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate?
The canonical SMILES for methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate is COC(=O)c1cccc(S(=O)Nc2nc(Cl)c(OC)c(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate?
The InChIKey is KLJZQOLBABTWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-12-7-5-8-13(2)16(12)17-18(28-3)19(22)24-21(23-17)25-30(27)15-10-6-9-14(11-15)20(26)29-4/h5-11H,1-4H3,(H,23,24,25).
What are the key properties of methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate?
methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate has a molecular weight of 445.93 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-6-(2,6-dimethylphenyl)-5-methoxypyrimidin-2-yl]sulfinamoylbenzoate is sourced from PubChem (CID 170381787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).