CID 471311

(4r,5r,6r)-tetrahydro-1,3-bis[(3-(pyrazol-3-yl)phenyl)methyl]-5-hydroxy-4-(2-phenylethyl)-6-(phenylmethyl)-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C39H38N6O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=CC=NN4)CC5=CC(=CC=C5)C6=CC=NN6)CC7=CC=CC=C7)O
InChI
InChI=1S/C39H38N6O2/c46-38-36(18-17-28-9-3-1-4-10-28)44(26-30-13-7-15-32(23-30)34-19-21-40-42-34)39(47)45(37(38)25-29-11-5-2-6-12-29)27-31-14-8-16-33(24-31)35-20-22-41-43-35/h1-16,19-24,36-38,46H,17-18,25-27H2,(H,40,42)(H,41,43)/t36-,37-,38-/m1/s1
InChIKey
JWGRPULBGOAZNR-UJTUJTOWSA-N
Compound name
(4R,5R,6R)-4-benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-bis[[3-(1H-pyrazol-5-yl)phenyl]methyl]-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

622.3056 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.31288 244.5
[M+Na]+ 645.29482 247.3
[M-H]- 621.29832 254.4
[M+NH4]+ 640.33942 237.6
[M+K]+ 661.26876 234.6
[M+H-H2O]+ 605.30286 228.0
[M+HCOO]- 667.30380 251.9
[M+CH3COO]- 681.31945 246.0
[M+Na-2H]- 643.28027 236.9
[M]+ 622.30505 239.2
[M]- 622.30615 239.2
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.