CID 49768529

4-(4-methoxybenzyl)-6-{1-[(4-methoxyphenyl)carbonyl]-piperidin-4-yl}pyrimidin-2-amine

Structural Information

Molecular Formula
C25H26N4O3
SMILES
COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC=C(C=C4)C=O
InChI
InChI=1S/C25H26N4O3/c1-32-22-8-4-17(5-9-22)14-21-15-23(28-25(26)27-21)19-10-12-29(13-11-19)24(31)20-6-2-18(16-30)3-7-20/h2-9,15-16,19H,10-14H2,1H3,(H2,26,27,28)
InChIKey
JVXWYZUZGJDIFO-UHFFFAOYSA-N
Compound name
4-[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidine-1-carbonyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.2005 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20778 207.9
[M+Na]+ 453.18972 212.4
[M-H]- 429.19322 215.1
[M+NH4]+ 448.23432 211.6
[M+K]+ 469.16366 205.6
[M+H-H2O]+ 413.19776 194.0
[M+HCOO]- 475.19870 222.5
[M+CH3COO]- 489.21435 214.2
[M+Na-2H]- 451.17517 206.9
[M]+ 430.19995 204.6
[M]- 430.20105 204.6
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.