2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone

C16H18N2O2S — CID 715415

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1C
InChIInChI=1S/C16H18N2O2S/c1-10-7-13(5-6-15(10)20-4)14(19)9-21-16-17-11(2)8-12(3)18-16/h5-8H,9H2,1-4H3
InChIKeyATEVFQZXDLCONM-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.39
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone (PubChem CID 715415) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone
PubChem CID715415
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1C
InChIInChI=1S/C16H18N2O2S/c1-10-7-13(5-6-15(10)20-4)14(19)9-21-16-17-11(2)8-12(3)18-16/h5-8H,9H2,1-4H3
InChIKeyATEVFQZXDLCONM-UHFFFAOYSA-N
XLogP3.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone (CID 715415) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone is COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1C.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone?
The InChIKey is ATEVFQZXDLCONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-7-13(5-6-15(10)20-4)14(19)9-21-16-17-11(2)8-12(3)18-16/h5-8H,9H2,1-4H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone has a molecular weight of 302.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 715415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).