CID 46906951

Chembl1164559

Structural Information

Molecular Formula
C17H18N4O2
SMILES
CN(CC1=CC=C(C=C1)OC)C2=NC=NC(=C2N)C3=CC=CO3
InChI
InChI=1S/C17H18N4O2/c1-21(10-12-5-7-13(22-2)8-6-12)17-15(18)16(19-11-20-17)14-4-3-9-23-14/h3-9,11H,10,18H2,1-2H3
InChIKey
JOILFKKJFYEZMD-UHFFFAOYSA-N
Compound name
6-(furan-2-yl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.14297 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15025 172.7
[M+Na]+ 333.13219 180.3
[M-H]- 309.13569 182.1
[M+NH4]+ 328.17679 184.7
[M+K]+ 349.10613 177.8
[M+H-H2O]+ 293.14023 162.2
[M+HCOO]- 355.14117 197.0
[M+CH3COO]- 369.15682 184.4
[M+Na-2H]- 331.11764 176.7
[M]+ 310.14242 175.5
[M]- 310.14352 175.5
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.