3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

C13H14N2O2S — CID 62025793

IUPAC3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2cc(C)sc2C)cn1
InChIInChI=1S/C13H14N2O2S/c1-8-4-13(17)15(7-14-8)6-12(16)11-5-9(2)18-10(11)3/h4-5,7H,6H2,1-3H3
InChIKeyZCRLEFVAXJOSGA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.11
Rot. Bonds3

About 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (PubChem CID 62025793) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
PubChem CID62025793
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)c2cc(C)sc2C)cn1
InChIInChI=1S/C13H14N2O2S/c1-8-4-13(17)15(7-14-8)6-12(16)11-5-9(2)18-10(11)3/h4-5,7H,6H2,1-3H3
InChIKeyZCRLEFVAXJOSGA-UHFFFAOYSA-N
XLogP2.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310474
6-Ethyl-3-(3-oxobutan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 3581836
6-methyl-3-(2-oxopropyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 1697911
6-Ethyl-3-(2-oxopropyl)thieno[2,3-d]pyrimidin-4-one
CID 733710
6-ethyl-3-[(2S)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one
CID 733711
6-ethyl-3-[(2R)-3-oxobutan-2-yl]thieno[2,3-d]pyrimidin-4-one
CID 733712
3-(6-Ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)pentane-2,4-dione
CID 1671239
1-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 17411171
3-(3,3-Dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 18203001
1-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one
CID 55158024
3-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 55205033
3-[2-(5-Ethylthiophen-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 55234915

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (CID 62025793) is 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)c2cc(C)sc2C)cn1.
What is the InChIKey of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The InChIKey is ZCRLEFVAXJOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-4-13(17)15(7-14-8)6-12(16)11-5-9(2)18-10(11)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one has a molecular weight of 262.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 62025793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).