CID 516684

Chembl177511

Structural Information

Molecular Formula
C13H17N5O2
SMILES
COC1=C(C=C(C=C1)CNC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C13H17N5O2/c1-19-10-4-3-8(5-11(10)20-2)6-16-9-7-17-13(15)18-12(9)14/h3-5,7,16H,6H2,1-2H3,(H4,14,15,17,18)
InChIKey
ZEMDNOVIPZVJLT-UHFFFAOYSA-N
Compound name
5-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.1382 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14548 163.1
[M+Na]+ 298.12742 171.2
[M-H]- 274.13092 167.2
[M+NH4]+ 293.17202 175.6
[M+K]+ 314.10136 167.5
[M+H-H2O]+ 258.13546 153.5
[M+HCOO]- 320.13640 187.4
[M+CH3COO]- 334.15205 207.4
[M+Na-2H]- 296.11287 168.3
[M]+ 275.13765 163.2
[M]- 275.13875 163.2
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.