5-(4-Benzylamino-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4-diamine

Substructure search Find similar structures

Basic information

Standard SMILES: CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: AKHJHGFAKBSNDF-UHFFFAOYSA-N
Molecular formula: C19H20N6O2
Average molar mass: 364.4 g/mol
Monoisotopic mass: 364.1647739

Names & identifiers

Preferred name: 5-(4-Benzylamino-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4-diamine
IUPAC: 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

Names & synonyms

CHEMBL81294SCHEMBL7776412BDBM50059949[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl]benzylamine5-(4-Benzylamino-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4-diamine5-[4-(benzylamino)-3-nitro-phenyl]-6-ethyl-pyrimidine-2,4-diamine

Database identifiers

PubChem CID: 5481386
ChEMBL: CHEMBL81294
Nikkaji: J239.854K

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 136 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 27
Formal charge: 0
Complexity: 481

Related reactions

1 records

New reaction record

HRID 2138161As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

Loading…