2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
Basic information
- CAS
579442-96-9- Standard SMILES
Nc1nc(Nc2cccc(F)c2)nc(NCCO)c1[N+](=O)[O-]- InChIKey
OLZQPKFBLUSUMM-UHFFFAOYSA-N- Molecular formula
- C12H13FN6O3
- Average molar mass
- 308.27 g/mol
- Monoisotopic mass
- 308.10331646
Names & identifiers
- Preferred name
- 2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
- IUPAC
- 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
Names & synonyms
MLS0007700892-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanolSMR0004348212-[6-Amino-2-(3-fluoro-phenylamino)-5-nitro-pyrimidin-4-ylamino]-ethanol2-((6-amino-2-((3-fluorophenyl)amino)-5-nitropyrimidin-4-yl)amino)ethanol2-({6-amino-2-[(3-fluorophenyl)amino]-5-nitropyrimidin-4-yl}amino)ethanol579442-96-9CHEMBL1405580BDBM69523cid_3301535DTXSID101319679HMS2800A23
Show more names
STK558517AKOS005484596BRD-K99557234-001-04-6BRD-K99557234-001-08-72-[[6-amino-2-(3-fluoroanilino)-5-nitro-4-pyrimidinyl]amino]ethanol2-[[6-amino-2-(3-fluoroanilino)-5-nitro-pyrimidin-4-yl]amino]ethanol2-{[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino}ethan-1-ol2-[[6-azanyl-2-[(3-fluorophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]ethanol
Database identifiers
- CAS
579442-96-9- PubChem CID
- 3301535
- DTXSID
DTXSID101319679- ChEMBL
CHEMBL1405580
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 371
Experimental & physicochemical properties
Solubility12.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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