CID 489279

5-pyrimidinecarboxylic acid, 6-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-2-(2-pyridinyl)-, methyl ester

Structural Information

Molecular Formula
C20H21ClN4O3
SMILES
COC(=O)C1=C(NC(=NC1C2=CC=CC=C2Cl)C3=CC=CC=N3)COCCN
InChI
InChI=1S/C20H21ClN4O3/c1-27-20(26)17-16(12-28-11-9-22)24-19(15-8-4-5-10-23-15)25-18(17)13-6-2-3-7-14(13)21/h2-8,10,18H,9,11-12,22H2,1H3,(H,24,25)
InChIKey
FPABINAWAKAPPV-UHFFFAOYSA-N
Compound name
methyl 6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.13022 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13750 194.2
[M+Na]+ 423.11944 201.0
[M-H]- 399.12294 197.8
[M+NH4]+ 418.16404 200.3
[M+K]+ 439.09338 193.9
[M+H-H2O]+ 383.12748 182.8
[M+HCOO]- 445.12842 206.3
[M+CH3COO]- 459.14407 220.4
[M+Na-2H]- 421.10489 195.5
[M]+ 400.12967 195.8
[M]- 400.13077 195.8
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.