5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

C14H16N2O3S — CID 809598

IUPAC5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2O3S/c1-3-19-10-6-4-9(5-7-10)8-11-12(17)15-14(20-2)16-13(11)18/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyORLCKPXDKKWLTL-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.19
Rot. Bonds5

About 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 809598) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID809598
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2O3S/c1-3-19-10-6-4-9(5-7-10)8-11-12(17)15-14(20-2)16-13(11)18/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyORLCKPXDKKWLTL-UHFFFAOYSA-N
XLogP2.19
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Isobutoxy-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 824182
6-Hydroxy-2-isobutylsulfanyl-5-(4-methoxy-benzyl)-3H-pyrimidin-4-one
CID 846110
5-(3-Methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol
CID 1909478
2-Amino-5-(3-methyl-4-propoxy-benzyl)-pyrimidine-4,6-diol
CID 1901313
5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 1963335
5,5'-[(3-methoxyphenyl)methylene]bis[2-(ethylthio)-6-hydroxy-4(3H)-pyrimidinone]
CID 2930240
1-Acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one
CID 135427590
5,5'-[(4-ethoxyphenyl)methylene]bis[6-hydroxy-3-methyl-2-(methylthio)-4(3H)-pyrimidinone]
CID 135427779
2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135430045
5-benzyl-2-{[2-(4-methoxyphenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135435941
5-benzyl-2-{[2-(2-fluorophenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135467347
2-{[4,6-Dihydroxy-5-(4-methoxybenzyl)pyrimidin-2-yl]sulfanyl}-1-(morpholin-4-yl)ethanone
CID 1161071

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 809598) is 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ORLCKPXDKKWLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-19-10-6-4-9(5-7-10)8-11-12(17)15-14(20-2)16-13(11)18/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 292.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 809598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).