CID 489272

5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-1,4-dihydro-2-(3-methoxy-2-pyridinyl)-6-methyl-, methyl ester, (4r)-

Structural Information

Molecular Formula
C19H17ClFN3O3
SMILES
CC1=C([C@@H](N=C(N1)C2=C(C=CC=N2)OC)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C19H17ClFN3O3/c1-10-15(19(25)27-3)16(12-7-6-11(21)9-13(12)20)24-18(23-10)17-14(26-2)5-4-8-22-17/h4-9,16H,1-3H3,(H,23,24)/t16-/m0/s1
InChIKey
LGDFPGVSJODGOT-INIZCTEOSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3-methoxypyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.09424 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10152 189.4
[M+Na]+ 412.08346 199.5
[M-H]- 388.08696 193.0
[M+NH4]+ 407.12806 197.1
[M+K]+ 428.05740 192.4
[M+H-H2O]+ 372.09150 177.8
[M+HCOO]- 434.09244 200.2
[M+CH3COO]- 448.10809 217.9
[M+Na-2H]- 410.06891 189.3
[M]+ 389.09369 192.1
[M]- 389.09479 192.1
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.