CID 457706

2,4-bis(4-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl)pyrimidine

Structural Information

Molecular Formula
C24H24N6
SMILES
C1CNC(=NC1)C2=CC=C(C=C2)C3=NC(=NC=C3)C4=CC=C(C=C4)C5=NCCCN5
InChI
InChI=1S/C24H24N6/c1-12-25-22(26-13-1)18-5-3-17(4-6-18)21-11-16-29-24(30-21)20-9-7-19(8-10-20)23-27-14-2-15-28-23/h3-11,16H,1-2,12-15H2,(H,25,26)(H,27,28)
InChIKey
JJKWORYCRRZKLS-UHFFFAOYSA-N
Compound name
2,4-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

396.20624 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21352 200.0
[M+Na]+ 419.19546 203.6
[M-H]- 395.19896 202.9
[M+NH4]+ 414.24006 199.2
[M+K]+ 435.16940 192.0
[M+H-H2O]+ 379.20350 183.8
[M+HCOO]- 441.20444 206.9
[M+CH3COO]- 455.22009 203.7
[M+Na-2H]- 417.18091 202.9
[M]+ 396.20569 188.8
[M]- 396.20679 188.8
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