CID 46907015

Chembl1164361

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CC1=NC(=C(C(=N1)NCC2=CC=C(C=C2)OC)NC=O)C3=CC=CO3
InChI
InChI=1S/C18H18N4O3/c1-12-21-16(15-4-3-9-25-15)17(20-11-23)18(22-12)19-10-13-5-7-14(24-2)8-6-13/h3-9,11H,10H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKey
AJDLCMRFECJRQK-UHFFFAOYSA-N
Compound name
N-[4-(furan-2-yl)-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-5-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

338.13788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 179.0
[M+Na]+ 361.12710 186.9
[M-H]- 337.13060 187.6
[M+NH4]+ 356.17170 189.5
[M+K]+ 377.10104 183.2
[M+H-H2O]+ 321.13514 168.4
[M+HCOO]- 383.13608 203.3
[M+CH3COO]- 397.15173 215.4
[M+Na-2H]- 359.11255 183.5
[M]+ 338.13733 182.9
[M]- 338.13843 182.9
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.