CID 135446244

Chembl386515

Structural Information

Molecular Formula
C17H21FN4O3
SMILES
CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)N(C)C
InChI
InChI=1S/C17H21FN4O3/c1-17(2,22(3)4)16-20-12(13(23)15(25)21-16)14(24)19-9-10-5-7-11(18)8-6-10/h5-8,23H,9H2,1-4H3,(H,19,24)(H,20,21,25)
InChIKey
IQEPRBDBRZZHBI-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

348.15976 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16704 181.9
[M+Na]+ 371.14898 188.8
[M-H]- 347.15248 184.0
[M+NH4]+ 366.19358 191.2
[M+K]+ 387.12292 184.8
[M+H-H2O]+ 331.15702 172.0
[M+HCOO]- 393.15796 199.4
[M+CH3COO]- 407.17361 217.9
[M+Na-2H]- 369.13443 184.1
[M]+ 348.15921 181.3
[M]- 348.16031 181.3
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