2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone

C20H17ClN2O2S — CID 995839

IUPAC2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyUWNYGWXXKGLNQC-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.51
Rot. Bonds6

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

2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 995839) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID995839
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyUWNYGWXXKGLNQC-UHFFFAOYSA-N
XLogP5.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.51
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
1-(4-Chlorophenyl)-2-((4-(4-methoxyphenyl)pyrimidin-2-yl)thio)ethanone
CID 5103515
2-[4-(4-Chloro-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995838
2-[4-(4-Bromo-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995842
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 4-chlorobenzenecarboxylate
CID 1474906
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 2-chlorobenzenecarboxylate
CID 1474907
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 3-chlorobenzenecarboxylate
CID 1474909
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 694596
[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate
CID 2730051
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]chromen-4-one
CID 72203740
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-6-methylchromen-4-one
CID 72204098

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 995839) is 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone is Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is UWNYGWXXKGLNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 384.89 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 995839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).