5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

C11H8F2N4O2S — CID 3774798

IUPAC5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(/N=N/c2ccc(F)cc2F)c(=O)[nH]1
InChIInChI=1S/C11H8F2N4O2S/c1-20-11-14-9(18)8(10(19)15-11)17-16-7-3-2-5(12)4-6(7)13/h2-4H,1H3,(H2,14,15,18,19)/b17-16+
InChIKeyWARCUVVJOPINGX-WUKNDPDISA-N
MW298.27 g/mol
LogP2.89
Rot. Bonds3

About 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 3774798) has the molecular formula C11H8F2N4O2S and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID3774798
Molecular FormulaC11H8F2N4O2S
Molecular Weight298.27 g/mol
Exact Mass298.03
IUPAC Name5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(/N=N/c2ccc(F)cc2F)c(=O)[nH]1
InChIInChI=1S/C11H8F2N4O2S/c1-20-11-14-9(18)8(10(19)15-11)17-16-7-3-2-5(12)4-6(7)13/h2-4H,1H3,(H2,14,15,18,19)/b17-16+
InChIKeyWARCUVVJOPINGX-WUKNDPDISA-N
XLogP2.89
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 3774798) is 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(/N=N/c2ccc(F)cc2F)c(=O)[nH]1.
What is the InChIKey of 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WARCUVVJOPINGX-WUKNDPDISA-N. The full InChI is InChI=1S/C11H8F2N4O2S/c1-20-11-14-9(18)8(10(19)15-11)17-16-7-3-2-5(12)4-6(7)13/h2-4H,1H3,(H2,14,15,18,19)/b17-16+.
What are the key properties of 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 298.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)diazenyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3774798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).