CID 6914633

5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine

Structural Information

Molecular Formula
C19H19F2N5
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)NCC3=CC(=CC(=C3)F)F
InChI
InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
InChIKey
SRRWXMSVQYQCRX-UHFFFAOYSA-N
Compound name
5-[4-[(3,5-difluorophenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

355.16086 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16814 186.3
[M+Na]+ 378.15008 195.3
[M-H]- 354.15358 190.8
[M+NH4]+ 373.19468 195.5
[M+K]+ 394.12402 187.2
[M+H-H2O]+ 338.15812 173.6
[M+HCOO]- 400.15906 207.1
[M+CH3COO]- 414.17471 195.3
[M+Na-2H]- 376.13553 188.0
[M]+ 355.16031 182.0
[M]- 355.16141 182.0
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

patents stripe