CID 362288

Nsc625899

Structural Information

Molecular Formula
C21H23N5O
SMILES
CC1=C(C=C(C=C1)NC(=O)CCC2=C(C(=NC(=N2)N)N)C3=CC=CC=C3)C
InChI
InChI=1S/C21H23N5O/c1-13-8-9-16(12-14(13)2)24-18(27)11-10-17-19(15-6-4-3-5-7-15)20(22)26-21(23)25-17/h3-9,12H,10-11H2,1-2H3,(H,24,27)(H4,22,23,25,26)
InChIKey
JJQYQARPYTWDPS-UHFFFAOYSA-N
Compound name
3-(2,6-diamino-5-phenylpyrimidin-4-yl)-N-(3,4-dimethylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.19025 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.19753 191.0
[M+Na]+ 384.17947 197.8
[M-H]- 360.18297 197.7
[M+NH4]+ 379.22407 199.5
[M+K]+ 400.15341 191.2
[M+H-H2O]+ 344.18751 179.7
[M+HCOO]- 406.18845 212.7
[M+CH3COO]- 420.20410 225.9
[M+Na-2H]- 382.16492 192.7
[M]+ 361.18970 188.9
[M]- 361.19080 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.