CID 471299

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

Structural Information

Molecular Formula
C35H30F2N4O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)F)C#N)CC4=CC(=C(C=C4)F)C#N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H30F2N4O2/c36-30-14-11-26(17-28(30)20-38)22-40-32(16-13-24-7-3-1-4-8-24)34(42)33(19-25-9-5-2-6-10-25)41(35(40)43)23-27-12-15-31(37)29(18-27)21-39/h1-12,14-15,17-18,32-34,42H,13,16,19,22-23H2/t32-,33-,34-/m1/s1
InChIKey
VDCHURQWRJSKTK-CKOYEXALSA-N
Compound name
5-[[(4R,5R,6R)-4-benzyl-3-[(3-cyano-4-fluorophenyl)methyl]-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

576.2337 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.24098 228.3
[M+Na]+ 599.22292 236.7
[M-H]- 575.22642 229.7
[M+NH4]+ 594.26752 226.7
[M+K]+ 615.19686 223.5
[M+H-H2O]+ 559.23096 206.0
[M+HCOO]- 621.23190 231.1
[M+CH3COO]- 635.24755 228.1
[M+Na-2H]- 597.20837 221.0
[M]+ 576.23315 216.1
[M]- 576.23425 216.1
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.