Basic information
- CAS
7313-47-5- Standard SMILES
CCOC(=O)c1ccc(N=Nc2c(N)nc(N)nc2NCCCNc2ccccc2)cc1- InChIKey
OMXYZQOYLZPDMU-UHFFFAOYSA-N- Molecular formula
- C22H26N8O2
- Average molar mass
- 434.5 g/mol
- Monoisotopic mass
- 434.2178721
Names & identifiers
- Preferred name
- Ethyl 4-[[2,4-diamino-6-(3-anilinopropylamino)pyrimidin-5-yl]diazenyl]benzoate
- IUPAC
- ethyl 4-[[2,4-diamino-6-(3-anilinopropylamino)pyrimidin-5-yl]diazenyl]benzoate
- English name
- p-[[2,4-Diamino-6-[(3-anilinopropyl)amino]pyrimidin-5-yl]azo]benzoic acid ethyl ester
- Molecular formula
- C22H26N8O2
- Molecular weight
- 434.49
Names & synonyms
7313-47-5Benzoic acid, 4-((2,4-diamino-6-(3-anilino)propylamino)pyrimidin-5-yl)azo-, ethyl ester2,4,6-Triamino-5-(4-carbethoxyphenylazo)-6-N-(3-anilino)propylpyrimidineethyl 4-[[2,4-diamino-6-(3-anilinopropylamino)pyrimidin-5-yl]diazenyl]benzoate4-((2,4-Diamino-6-(3-anilino)propylamino)pyrimidin-5-yl)azobenzoic acid ethyl esterDTXSID701381501p-[[2,4-Diamino-6-[(3-anilinopropyl)amino]pyrimidin-5-yl]azo]benzoic acid ethyl esterBenzoic acid, 4-[2-[2,4-diamino-6-[[3-(phenylamino)propyl]amino]-5-pyrimidinyl]diazenyl]-, ethyl ester
Database identifiers
- CAS
7313-47-5- PubChem CID
- 23735
- DTXSID
DTXSID701381501- Nikkaji
- J42.704G
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 153 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 578
Physicochemical properties
- Boiling point
- 763.5 · 763.5±70.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 4.98 · 4.98±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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