CID 5276763

Chembl611507

Structural Information

Molecular Formula
C18H18N4
SMILES
CC1=CC(=NC(=N1)NC2=CC=CC=C2)NCC3=CC=CC=C3
InChI
InChI=1S/C18H18N4/c1-14-12-17(19-13-15-8-4-2-5-9-15)22-18(20-14)21-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H2,19,20,21,22)
InChIKey
NZRXKVOATWTKAR-UHFFFAOYSA-N
Compound name
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

290.15314 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.160416 167.8
[M+Na]+ 313.142358 174.1
[M-H]- 289.145864 174.5
[M+NH4]+ 308.186963 179.3
[M+K]+ 329.116298 167.7
[M+H-H2O]+ 273.150400 156.7
[M+HCOO]- 335.151341 191.4
[M+CH3COO]- 349.166991 178.2
[M+Na-2H]- 311.127806 176.1
[M]+ 290.15259142 165.9
[M]- 290.15368858 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe