2-[[6-Amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
Basic information
- CAS
714935-39-4- Standard SMILES
Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-]- InChIKey
TZLRGFTYOCMVES-UHFFFAOYSA-N- Molecular formula
- C12H13ClN6O3
- Average molar mass
- 324.72 g/mol
- Monoisotopic mass
- 324.073766
Names & identifiers
- Preferred name
- 2-[[6-Amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
- IUPAC
- 2-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
Names & synonyms
MLS0003332342-[[6-amino-2-(3-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanolSMR0004365222-({6-amino-2-[(3-chlorophenyl)amino]-5-nitropyrimidin-4-yl}amino)ethanol2-[6-Amino-2-(3-chloro-phenylamino)-5-nitro-pyrimidin-4-ylamino]-ethanol2-((6-amino-2-((3-chlorophenyl)amino)-5-nitropyrimidin-4-yl)amino)ethanol714935-39-4CHEMBL1509862BDBM69529cid_4660436DTXSID401319678HMS2778N24
Show more names
STK858804STL041739AKOS001383671AKOS005695722UPCMLD0ENAT5865485:001ST50138651Z2445616522-[[6-amino-2-(3-chloroanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
Database identifiers
- CAS
714935-39-4- PubChem CID
- 4660436
- DTXSID
DTXSID401319678- ChEMBL
CHEMBL1509862
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 371
Experimental & physicochemical properties
Solubility6.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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