CID 479108

2,4-diamino-5-[3-phenyl-5-(3-methoxypropoxy)benzyl]pyrimidine

Structural Information

Molecular Formula
C21H24N4O2
SMILES
COCCCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C21H24N4O2/c1-26-8-5-9-27-19-12-15(11-18-14-24-21(23)25-20(18)22)10-17(13-19)16-6-3-2-4-7-16/h2-4,6-7,10,12-14H,5,8-9,11H2,1H3,(H4,22,23,24,25)
InChIKey
HUTTYUIPFDZVAB-UHFFFAOYSA-N
Compound name
5-[[3-(3-methoxypropoxy)-5-phenylphenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

364.1899 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19718 189.7
[M+Na]+ 387.17912 196.2
[M-H]- 363.18262 195.8
[M+NH4]+ 382.22372 198.1
[M+K]+ 403.15306 190.0
[M+H-H2O]+ 347.18716 178.0
[M+HCOO]- 409.18810 211.4
[M+CH3COO]- 423.20375 221.9
[M+Na-2H]- 385.16457 192.8
[M]+ 364.18935 190.5
[M]- 364.19045 190.5
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

patents stripe