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

C13H14N6O3 — CID 135478725

IUPACethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C13H14N6O3/c1-2-22-12(21)7-3-5-8(6-4-7)18-19-9-10(14)16-13(15)17-11(9)20/h3-6H,2H2,1H3,(H5,14,15,16,17,20)/b19-18+
InChIKeyBJWFKULFMZTLGL-VHEBQXMUSA-N
MW302.29 g/mol
LogP1.53
Rot. Bonds4

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

ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate (PubChem CID 135478725) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
PubChem CID135478725
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C13H14N6O3/c1-2-22-12(21)7-3-5-8(6-4-7)18-19-9-10(14)16-13(15)17-11(9)20/h3-6H,2H2,1H3,(H5,14,15,16,17,20)/b19-18+
InChIKeyBJWFKULFMZTLGL-VHEBQXMUSA-N
XLogP1.53
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.53
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 ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate (CID 135478725) is ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(N)nc(N)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
The InChIKey is BJWFKULFMZTLGL-VHEBQXMUSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-2-22-12(21)7-3-5-8(6-4-7)18-19-9-10(14)16-13(15)17-11(9)20/h3-6H,2H2,1H3,(H5,14,15,16,17,20)/b19-18+.
What are the key properties of ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate?
ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate has a molecular weight of 302.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate is sourced from PubChem (CID 135478725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).