CCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)Br)CC
Name: 2-[4-[(5-bromo-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILES: CCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)Br)CC

Molecular Processing

Molecular formula
C23H22BrN3O
Molecular weight
436.35
Exact mass
435.0946
XLogP
5.11
TPSA
58.68
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
28
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.261
Molar refractivity
115.27

Supplementary Information

InChIKey: RAQGASWAMKEYEH-UHFFFAOYSA-N
Synonyme
SCHEMBL1892480RAQGASWAMKEYEH-UHFFFAOYSA-N4'-[(5-bromo-4-ethyl-6-oxo-2-propylpyrimidin-1(6H)-yl)methyl]biphenyl-2-carbonitrile
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