CID 509050

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

Structural Information

Molecular Formula
C29H25BrF3N5O4
SMILES
COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Br)C3=C(C=C(C=N3)F)F)CN4CCN(CC4)C(=O)OC5=CC=CC=C5
InChI
InChI=1S/C29H25BrF3N5O4/c1-41-28(39)24-23(16-37-9-11-38(12-10-37)29(40)42-19-5-3-2-4-6-19)35-27(26-22(33)14-18(32)15-34-26)36-25(24)20-8-7-17(31)13-21(20)30/h2-8,13-15,25H,9-12,16H2,1H3,(H,35,36)/t25-/m0/s1
InChIKey
IFDLGTDDNJZAQB-VWLOTQADSA-N
Compound name
methyl (4R)-4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoropyridin-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

643.1042 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.11148 245.7
[M+Na]+ 666.09342 252.2
[M-H]- 642.09692 251.1
[M+NH4]+ 661.13802 242.4
[M+K]+ 682.06736 237.8
[M+H-H2O]+ 626.10146 235.5
[M+HCOO]- 688.10240 248.2
[M+CH3COO]- 702.11805 249.0
[M+Na-2H]- 664.07887 240.3
[M]+ 643.10365 257.8
[M]- 643.10475 257.8
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

No patent data available for this compound.