CID 509049

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

Structural Information

Molecular Formula
C22H19ClF3N5O3
SMILES
COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=C(C=C(C=N3)F)F)CN4CCNC(=O)C4
InChI
InChI=1S/C22H19ClF3N5O3/c1-34-22(33)18-16(9-31-5-4-27-17(32)10-31)29-21(20-15(26)7-12(25)8-28-20)30-19(18)13-3-2-11(24)6-14(13)23/h2-3,6-8,19H,4-5,9-10H2,1H3,(H,27,32)(H,29,30)/t19-/m0/s1
InChIKey
ZTZCBTBSJNFEGS-IBGZPJMESA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[(3-oxopiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.11285 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.12013 216.6
[M+Na]+ 516.10207 225.0
[M-H]- 492.10557 216.1
[M+NH4]+ 511.14667 215.9
[M+K]+ 532.07601 214.5
[M+H-H2O]+ 476.11011 200.6
[M+HCOO]- 538.11105 216.9
[M+CH3COO]- 552.12670 220.5
[M+Na-2H]- 514.08752 211.3
[M]+ 493.11230 211.0
[M]- 493.11340 211.0
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.