2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-4-METHOXY-6-METHYLPYRIMIDINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VHKJQZWBWJYAOA-UHFFFAOYSA-N
Smiles COc1cc(C)nc(n1)n2nc(C)cc2C
InChI
InChI=1S/C11H14N4O/c1-7-6-10(16-4)13-11(12-7)15-9(3)5-8(2)14-15/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N4O
Molecular Weight 218.26
AlogP 2.03
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2288279
PubChem 3458206
ZINC ZINC03161031
CONTENTS