4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate

C11H8N5O4- — CID 2068575

IUPAC4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESNc1nc(O)c(/N=N/c2ccc(C(=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C11H9N5O4/c12-11-13-8(17)7(9(18)14-11)16-15-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H4,12,13,14,17,18)/p-1/b16-15+
InChIKeyONSIYHYBJOHXDD-FOCLMDBBSA-M
MW274.22 g/mol
LogP-0.16
Rot. Bonds3

About 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate

4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate (PubChem CID 2068575) has the molecular formula C11H8N5O4- and a molecular weight of 274.22 g/mol. Its IUPAC name is 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate.

Molecular Properties

Compound Name4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
PubChem CID2068575
Molecular FormulaC11H8N5O4-
Molecular Weight274.22 g/mol
Exact Mass274.06
IUPAC Name4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESNc1nc(O)c(/N=N/c2ccc(C(=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C11H9N5O4/c12-11-13-8(17)7(9(18)14-11)16-15-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H4,12,13,14,17,18)/p-1/b16-15+
InChIKeyONSIYHYBJOHXDD-FOCLMDBBSA-M
XLogP-0.16
TPSA156.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
The IUPAC name of 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate (CID 2068575) is 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate.
What is the SMILES notation for 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
The canonical SMILES for 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate is Nc1nc(O)c(/N=N/c2ccc(C(=O)[O-])cc2)c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
The InChIKey is ONSIYHYBJOHXDD-FOCLMDBBSA-M. The full InChI is InChI=1S/C11H9N5O4/c12-11-13-8(17)7(9(18)14-11)16-15-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H4,12,13,14,17,18)/p-1/b16-15+.
What are the key properties of 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate has a molecular weight of 274.22 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate is sourced from PubChem (CID 2068575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).