2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid

C10H10N6O4S — CID 135454720

IUPAC2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
SMILESNc1nc(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H10N6O4S/c11-8-7(9(17)14-10(12)13-8)16-15-5-3-1-2-4-6(5)21(18,19)20/h1-4H,(H,18,19,20)(H5,11,12,13,14,17)/b16-15+
InChIKeyXWJYBILNVJIMPH-FOCLMDBBSA-N
MW310.30 g/mol
LogP0.60
Rot. Bonds3

About 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid

2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid (PubChem CID 135454720) has the molecular formula C10H10N6O4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
PubChem CID135454720
Molecular FormulaC10H10N6O4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
SMILESNc1nc(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H10N6O4S/c11-8-7(9(17)14-10(12)13-8)16-15-5-3-1-2-4-6(5)21(18,19)20/h1-4H,(H,18,19,20)(H5,11,12,13,14,17)/b16-15+
InChIKeyXWJYBILNVJIMPH-FOCLMDBBSA-N
XLogP0.60
TPSA176.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid (CID 135454720) is 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid is Nc1nc(N)c(/N=N/c2ccccc2S(=O)(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The InChIKey is XWJYBILNVJIMPH-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H10N6O4S/c11-8-7(9(17)14-10(12)13-8)16-15-5-3-1-2-4-6(5)21(18,19)20/h1-4H,(H,18,19,20)(H5,11,12,13,14,17)/b16-15+.
What are the key properties of 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid has a molecular weight of 310.30 g/mol, XLogP of 0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135454720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).