CID 489287

Methyl 4-(2-chlorophenyl)-2-(2-pyridyl)-6-(3-pyridyl)-1,4-dihydropyrimidine-5-carboxylate

Structural Information

Molecular Formula
C22H17ClN4O2
SMILES
COC(=O)C1=C(NC(=NC1C2=CC=CC=C2Cl)C3=CC=CC=N3)C4=CN=CC=C4
InChI
InChI=1S/C22H17ClN4O2/c1-29-22(28)18-19(14-7-6-11-24-13-14)26-21(17-10-4-5-12-25-17)27-20(18)15-8-2-3-9-16(15)23/h2-13,20H,1H3,(H,26,27)
InChIKey
UKSPNWFKHOQJMA-UHFFFAOYSA-N
Compound name
methyl 4-(2-chlorophenyl)-2-pyridin-2-yl-6-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.104 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11128 195.9
[M+Na]+ 427.09322 203.9
[M-H]- 403.09672 201.5
[M+NH4]+ 422.13782 200.2
[M+K]+ 443.06716 195.0
[M+H-H2O]+ 387.10126 182.4
[M+HCOO]- 449.10220 206.0
[M+CH3COO]- 463.11785 203.3
[M+Na-2H]- 425.07867 198.7
[M]+ 404.10345 195.9
[M]- 404.10455 195.9
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.