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

C15H16N2O4S — CID 749546

IUPAC5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SC)[nH]c1=O
InChIInChI=1S/C15H16N2O4S/c1-8(18)9-4-5-12(21-2)10(6-9)7-11-13(19)16-15(22-3)17-14(11)20/h4-6H,7H2,1-3H3,(H2,16,17,19,20)
InChIKeyMURSNWJIUJRIQN-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.00
Rot. Bonds5

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

5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 749546) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID749546
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SC)[nH]c1=O
InChIInChI=1S/C15H16N2O4S/c1-8(18)9-4-5-12(21-2)10(6-9)7-11-13(19)16-15(22-3)17-14(11)20/h4-6H,7H2,1-3H3,(H2,16,17,19,20)
InChIKeyMURSNWJIUJRIQN-UHFFFAOYSA-N
XLogP2.00
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-ethoxy-phenyl]-ethanone
CID 713816
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977
5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 684593
5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 838905
6-Hydroxy-2-isobutylsulfanyl-5-(4-methoxy-benzyl)-3H-pyrimidin-4-one
CID 846110
5-[(5-acetyl-2-propoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 1904774
5-(3-Methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol
CID 1909478
4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135923999
4-benzyl-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135924040
5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 1963335
1-[3-(4,6-Dihydroxy-pyrimidin-2-ylsulfanylmethyl)-4-propoxy-phenyl]-ethanone
CID 3103780

Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 749546) is 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is COc1ccc(C(C)=O)cc1Cc1c(O)nc(SC)[nH]c1=O.
What is the InChIKey of 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is MURSNWJIUJRIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8(18)9-4-5-12(21-2)10(6-9)7-11-13(19)16-15(22-3)17-14(11)20/h4-6H,7H2,1-3H3,(H2,16,17,19,20).
What are the key properties of 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 320.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 749546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).