3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one

C15H16N2O4S — CID 135427590

IUPAC3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one
SMILESCOc1ccc(Cc2c(O)nc(SC)n(C(C)=O)c2=O)cc1
InChIInChI=1S/C15H16N2O4S/c1-9(18)17-14(20)12(13(19)16-15(17)22-3)8-10-4-6-11(21-2)7-5-10/h4-7,19H,8H2,1-3H3
InChIKeyPGLKONWNIHMMJT-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.93
Rot. Bonds4

About 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one

3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one (PubChem CID 135427590) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one
PubChem CID135427590
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one
SMILESCOc1ccc(Cc2c(O)nc(SC)n(C(C)=O)c2=O)cc1
InChIInChI=1S/C15H16N2O4S/c1-9(18)17-14(20)12(13(19)16-15(17)22-3)8-10-4-6-11(21-2)7-5-10/h4-7,19H,8H2,1-3H3
InChIKeyPGLKONWNIHMMJT-UHFFFAOYSA-N
XLogP1.93
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one (CID 135427590) is 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one is COc1ccc(Cc2c(O)nc(SC)n(C(C)=O)c2=O)cc1.
What is the InChIKey of 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one?
The InChIKey is PGLKONWNIHMMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9(18)17-14(20)12(13(19)16-15(17)22-3)8-10-4-6-11(21-2)7-5-10/h4-7,19H,8H2,1-3H3.
What are the key properties of 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one?
3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one has a molecular weight of 320.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135427590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).