CID 489277

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

Structural Information

Molecular Formula
C19H17ClFN3O2
SMILES
CC1=C(N=CC=C1)C2=N[C@H](C(=C(N2)C)C(=O)OC)C3=C(C=C(C=C3)F)Cl
InChI
InChI=1S/C19H17ClFN3O2/c1-10-5-4-8-22-16(10)18-23-11(2)15(19(25)26-3)17(24-18)13-7-6-12(21)9-14(13)20/h4-9,17H,1-3H3,(H,23,24)/t17-/m0/s1
InChIKey
CIDRYWLKKKQNEF-KRWDZBQOSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(3-methylpyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.09933 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.10661 186.8
[M+Na]+ 396.08855 197.1
[M-H]- 372.09205 190.4
[M+NH4]+ 391.13315 195.2
[M+K]+ 412.06249 189.2
[M+H-H2O]+ 356.09659 175.4
[M+HCOO]- 418.09753 197.4
[M+CH3COO]- 432.11318 215.8
[M+Na-2H]- 394.07400 186.6
[M]+ 373.09878 188.1
[M]- 373.09988 188.1
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.