5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C13H15N5O4S — CID 143392175

IUPAC5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/N=N/c2cc(C(C)=O)on2)c(=O)n(CC)c1=S
InChIInChI=1S/C13H15N5O4S/c1-4-17-11(20)10(12(21)18(5-2)13(17)23)15-14-9-6-8(7(3)19)22-16-9/h6,20H,4-5H2,1-3H3/b15-14+
InChIKeyWVTOMNBQVXTOFS-CCEZHUSRSA-N
MW337.36 g/mol
LogP2.73
Rot. Bonds5

About 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 143392175) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID143392175
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/N=N/c2cc(C(C)=O)on2)c(=O)n(CC)c1=S
InChIInChI=1S/C13H15N5O4S/c1-4-17-11(20)10(12(21)18(5-2)13(17)23)15-14-9-6-8(7(3)19)22-16-9/h6,20H,4-5H2,1-3H3/b15-14+
InChIKeyWVTOMNBQVXTOFS-CCEZHUSRSA-N
XLogP2.73
TPSA114.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Acetyl-5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-6-hydroxy-4-(4-methylpiperazin-1-yl)pyridin-2-one
CID 136000355
1,3-Diethyl-6-hydroxy-5-[(5-methyl-1,2-oxazol-3-yl)diazenyl]-2-sulfanylidenepyrimidin-4-one
CID 136009870
2-[3-[(1,3-Diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-1,2-oxazol-5-yl]acetaldehyde
CID 136010001

Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 143392175) is 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/N=N/c2cc(C(C)=O)on2)c(=O)n(CC)c1=S.
What is the InChIKey of 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WVTOMNBQVXTOFS-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-4-17-11(20)10(12(21)18(5-2)13(17)23)15-14-9-6-8(7(3)19)22-16-9/h6,20H,4-5H2,1-3H3/b15-14+.
What are the key properties of 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 337.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-1,2-oxazol-3-yl)diazenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 143392175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).