CID 5271331

Chembl368065

Structural Information

Molecular Formula
C21H24N4O3
SMILES
COC1=C(C=CC(=C1)COC2=CN=C(N=C2N)N)OCCCC3=CC=CC=C3
InChI
InChI=1S/C21H24N4O3/c1-26-18-12-16(14-28-19-13-24-21(23)25-20(19)22)9-10-17(18)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H4,22,23,24,25)
InChIKey
BCSQOKKPMXNMHQ-UHFFFAOYSA-N
Compound name
5-[[3-methoxy-4-(3-phenylpropoxy)phenyl]methoxy]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.18484 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19212 192.2
[M+Na]+ 403.17406 198.4
[M-H]- 379.17756 198.3
[M+NH4]+ 398.21866 199.8
[M+K]+ 419.14800 193.0
[M+H-H2O]+ 363.18210 180.1
[M+HCOO]- 425.18304 214.0
[M+CH3COO]- 439.19869 224.1
[M+Na-2H]- 401.15951 195.4
[M]+ 380.18429 194.3
[M]- 380.18539 194.3
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.