2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone

C21H19ClN2O2S — CID 995843

IUPAC2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeyPYWJNOVYXGTYGT-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.82
Rot. Bonds6

About 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone

2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 995843) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID995843
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeyPYWJNOVYXGTYGT-UHFFFAOYSA-N
XLogP5.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 701556
2-[4-Methyl-6-(naphthalen-2-yloxy)-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 1207077
2-[4-(4-Chloro-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995838
2-[4-(3-Chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
CID 995839
2-[4-(4-Bromo-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995842
[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate
CID 2730051
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-6-methylchromen-4-one
CID 72204098
6-Chloro-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]chromen-4-one
CID 72204104
2-(2-Oxo-2-phenylethylthio)-4-(2-oxo-2-phenylethoxy)-6-trifluoromethyl-pyrimidine
CID 138454621
1-[4-[2-[(2-Fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
CID 42846157
2-{[(2-Chlorophenyl)methyl]sulfanyl}-4-(3-fluorophenoxy)-6-(propan-2-YL)pyrimidine
CID 46033310
4-(4-Chloro-3-methylphenoxy)-6-ethyl-2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)pyrimidine
CID 46033389

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 995843) is 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone is Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is PYWJNOVYXGTYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3.
What are the key properties of 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 398.92 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 995843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).