5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

C7H8N2O3S — CID 137181786

IUPAC5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(C)=O)c(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-3(10)4-5(11)8-7(13-2)9-6(4)12/h1-2H3,(H2,8,9,11,12)
InChIKeyZAHSDQKXYJBVAV-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.40
Rot. Bonds2

About 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 137181786) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID137181786
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(C)=O)c(=O)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-3(10)4-5(11)8-7(13-2)9-6(4)12/h1-2H3,(H2,8,9,11,12)
InChIKeyZAHSDQKXYJBVAV-UHFFFAOYSA-N
XLogP0.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 137181786) is 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(C(C)=O)c(=O)[nH]1.
What is the InChIKey of 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZAHSDQKXYJBVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-3(10)4-5(11)8-7(13-2)9-6(4)12/h1-2H3,(H2,8,9,11,12).
What are the key properties of 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 200.22 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137181786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).