Basic information
- CAS
586985-21-9- Standard SMILES
COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(Nc3cccc(F)c3)n2)cc1- InChIKey
AAPXBCOYISMNQK-UHFFFAOYSA-N- Molecular formula
- C17H15FN6O3
- Average molar mass
- 370.3 g/mol
Names & identifiers
- Preferred name
- N4-(3-Fluorophenyl)-N2-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
- IUPAC
- 4-N-(3-fluorophenyl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
- English name
- N~4~-(3-fluorophenyl)-N~2~-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
- Molecular formula
- C17H15FN6O3
- Molecular weight
- 370.34
Names & synonyms
STK558398AKOS002200315N4-(3-FLUOROPHENYL)-N2-(4-METHOXYPHENYL)-5-NITROPYRIMIDINE-2,4,6-TRIAMINEST50138926{6-amino-2-[(4-methoxyphenyl)amino]-5-nitropyrimidin-4-yl}(3-fluorophenyl)amin eN~4~-(3-fluorophenyl)-N~2~-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine2,4,6-Pyrimidinetriamine, N4-(3-fluorophenyl)-N2-(4-methoxyphenyl)-5-nitro-
Database identifiers
- CAS
586985-21-9
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 488
Physicochemical properties
- Boiling point
- 596.1 · 596.1±60.0 °C(Predicted)
- Density
- 1.479 · 1.479±0.06 g/cm3(Predicted)
- pka
- 2.29 · 2.29±0.50(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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