CID 15956788

3-[4-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]-6-bromo-2-methyl-quinazolin-4-one

Structural Information

Molecular Formula
C21H17BrClN5O
SMILES
CCC1=C(C(=NC(=N1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)C)N)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H17BrClN5O/c1-3-16-18(12-4-7-14(23)8-5-12)19(24)27-21(26-16)28-11(2)25-17-9-6-13(22)10-15(17)20(28)29/h4-10H,3H2,1-2H3,(H2,24,26,27)
InChIKey
GTTZMKULYUDURE-UHFFFAOYSA-N
Compound name
3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.0305 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.03778 202.1
[M+Na]+ 492.01972 216.9
[M-H]- 468.02322 210.1
[M+NH4]+ 487.06432 210.9
[M+K]+ 507.99366 200.8
[M+H-H2O]+ 452.02776 197.1
[M+HCOO]- 514.02870 213.1
[M+CH3COO]- 528.04435 212.7
[M+Na-2H]- 490.00517 205.9
[M]+ 469.02995 223.9
[M]- 469.03105 223.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.