4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid

C11H11N7O2 — CID 17893

IUPAC4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid
SMILESNc1nc(N)c(/N=N/c2ccc(C(=O)O)cc2)c(N)n1
InChIInChI=1S/C11H11N7O2/c12-8-7(9(13)16-11(14)15-8)18-17-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H6,12,13,14,15,16)/b18-17+
InChIKeyKJXBXATYKAWGBL-ISLYRVAYSA-N
MW273.26 g/mol
LogP1.34
Rot. Bonds3

About 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid

4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid (PubChem CID 17893) has the molecular formula C11H11N7O2 and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid
PubChem CID17893
Molecular FormulaC11H11N7O2
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid
SMILESNc1nc(N)c(/N=N/c2ccc(C(=O)O)cc2)c(N)n1
InChIInChI=1S/C11H11N7O2/c12-8-7(9(13)16-11(14)15-8)18-17-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H6,12,13,14,15,16)/b18-17+
InChIKeyKJXBXATYKAWGBL-ISLYRVAYSA-N
XLogP1.34
TPSA165.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.34
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'}

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
2-Hydroxy-4-((2,4,6-triamino-5-pyrimidinyl)diazenyl)benzoic acid
CID 272662
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
4-(6-Methyl-2-phenyl-5-propylpyrimidin-4-ylamino)benzoic acid
CID 54579989
4-(5-Isopropyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54580991
4-(5-Ethyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54585882
4-(5-Cyano-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586846
4-(5-(Hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586849
4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)benzoic acid
CID 54586991
4-(5-Allyl-6-methyl-2-m-tolylpyrimidin-4-ylamino)benzoic acid
CID 54586992

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid (CID 17893) is 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid is Nc1nc(N)c(/N=N/c2ccc(C(=O)O)cc2)c(N)n1.
What is the InChIKey of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid?
The InChIKey is KJXBXATYKAWGBL-ISLYRVAYSA-N. The full InChI is InChI=1S/C11H11N7O2/c12-8-7(9(13)16-11(14)15-8)18-17-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H6,12,13,14,15,16)/b18-17+.
What are the key properties of 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid?
4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid has a molecular weight of 273.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid is sourced from PubChem (CID 17893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).