CID 489273

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

Structural Information

Molecular Formula
C18H16ClFN4O2
SMILES
CC1=C([C@@H](N=C(N1)C2=C(C=CC=N2)N)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C18H16ClFN4O2/c1-9-14(18(25)26-2)15(11-6-5-10(20)8-12(11)19)24-17(23-9)16-13(21)4-3-7-22-16/h3-8,15H,21H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKey
HKZRBSWQABUDBQ-HNNXBMFYSA-N
Compound name
methyl (4R)-2-(3-aminopyridin-2-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.09457 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10185 187.6
[M+Na]+ 397.08379 197.6
[M-H]- 373.08729 191.0
[M+NH4]+ 392.12839 195.5
[M+K]+ 413.05773 189.6
[M+H-H2O]+ 357.09183 176.4
[M+HCOO]- 419.09277 199.1
[M+CH3COO]- 433.10842 196.3
[M+Na-2H]- 395.06924 187.6
[M]+ 374.09402 187.2
[M]- 374.09512 187.2
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.