1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

C14H14N2O2S — CID 69031793

IUPAC1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccnc(SC)n2)cc1
InChIInChI=1S/C14H14N2O2S/c1-18-12-5-3-10(4-6-12)13(17)9-11-7-8-15-14(16-11)19-2/h3-8H,9H2,1-2H3
InChIKeyDGDDJCMTFISZLV-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 69031793) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID69031793
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccnc(SC)n2)cc1
InChIInChI=1S/C14H14N2O2S/c1-18-12-5-3-10(4-6-12)13(17)9-11-7-8-15-14(16-11)19-2/h3-8H,9H2,1-2H3
InChIKeyDGDDJCMTFISZLV-UHFFFAOYSA-N
XLogP2.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 69031793) is 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is COc1ccc(C(=O)Cc2ccnc(SC)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is DGDDJCMTFISZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-12-5-3-10(4-6-12)13(17)9-11-7-8-15-14(16-11)19-2/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 274.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 69031793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).