CID 135434930

4-(4-dimethylamino-phenyl)-6-hydroxy-2-[3-(5h-imidazol-1-yl)-propylamino]-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C19H22N7O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCC[N+]3=CN=CC3)C#N
InChI
InChI=1S/C19H21N7O/c1-25(2)15-6-4-14(5-7-15)17-16(12-20)18(27)24-19(23-17)22-8-3-10-26-11-9-21-13-26/h4-7,9,13H,3,8,10-11H2,1-2H3,(H-,22,23,24,27)/p+1
InChIKey
BCJOUNKAZGHUFE-UHFFFAOYSA-O
Compound name
4-[4-(dimethylamino)phenyl]-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.18857 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19585 188.1
[M+Na]+ 387.17779 195.5
[M-H]- 363.18129 190.1
[M+NH4]+ 382.22239 193.8
[M+K]+ 403.15173 184.0
[M+H-H2O]+ 347.18583 171.1
[M+HCOO]- 409.18677 203.8
[M+CH3COO]- 423.20242 223.2
[M+Na-2H]- 385.16324 191.8
[M]+ 364.18802 181.7
[M]- 364.18912 181.7
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

No patent data available for this compound.