CID 509055

5-pyrimidinecarboxylic acid, 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydro-6-[[4-(phenoxycarbonyl)-1-piperazinyl]methyl]-, methyl ester, (4r)-

Structural Information

Molecular Formula
C29H26BrF2N5O4
SMILES
COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Br)C3=C(C=CC=N3)F)CN4CCN(CC4)C(=O)OC5=CC=CC=C5
InChI
InChI=1S/C29H26BrF2N5O4/c1-40-28(38)24-23(17-36-12-14-37(15-13-36)29(39)41-19-6-3-2-4-7-19)34-27(26-22(32)8-5-11-33-26)35-25(24)20-10-9-18(31)16-21(20)30/h2-11,16,25H,12-15,17H2,1H3,(H,34,35)/t25-/m0/s1
InChIKey
VVVDUVXSXGRLMX-VWLOTQADSA-N
Compound name
methyl (4R)-4-(2-bromo-4-fluorophenyl)-2-(3-fluoropyridin-2-yl)-6-[(4-phenoxycarbonylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.11365 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.12093 240.3
[M+Na]+ 648.10287 246.0
[M-H]- 624.10637 246.6
[M+NH4]+ 643.14747 237.5
[M+K]+ 664.07681 232.0
[M+H-H2O]+ 608.11091 230.9
[M+HCOO]- 670.11185 243.9
[M+CH3COO]- 684.12750 244.0
[M+Na-2H]- 646.08832 236.4
[M]+ 625.11310 252.9
[M]- 625.11420 252.9
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.