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

C11H11N5O4S — CID 135508279

IUPAC4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
SMILESCc1nc(N)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11N5O4S/c1-6-9(10(17)14-11(12)13-6)16-15-7-2-4-8(5-3-7)21(18,19)20/h2-5H,1H3,(H,18,19,20)(H3,12,13,14,17)/b16-15+
InChIKeyMEYONLPCTBOYKJ-FOCLMDBBSA-N
MW309.31 g/mol
LogP1.32
Rot. Bonds3

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

4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid (PubChem CID 135508279) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
PubChem CID135508279
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
SMILESCc1nc(N)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11N5O4S/c1-6-9(10(17)14-11(12)13-6)16-15-7-2-4-8(5-3-7)21(18,19)20/h2-5H,1H3,(H,18,19,20)(H3,12,13,14,17)/b16-15+
InChIKeyMEYONLPCTBOYKJ-FOCLMDBBSA-N
XLogP1.32
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid
CID 136714084
4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
CID 2068575
4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid
CID 5148393
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 87788672
4-[(8-amino-2-methylquinolin-5-yl)diazenyl]benzenesulfonic acid
CID 141240071
4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride
CID 135439961
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
2-amino-4-(dimethoxymethyl)-5-phenyldiazenyl-1H-pyrimidin-6-one
CID 135712962
CID 170845110
CID 170845110

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid (CID 135508279) is 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid is Cc1nc(N)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
The InChIKey is MEYONLPCTBOYKJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H11N5O4S/c1-6-9(10(17)14-11(12)13-6)16-15-7-2-4-8(5-3-7)21(18,19)20/h2-5H,1H3,(H,18,19,20)(H3,12,13,14,17)/b16-15+.
What are the key properties of 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid?
4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid has a molecular weight of 309.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135508279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).