CID 25093369

5-[(3r)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Structural Information

Molecular Formula
C22H22N4O
SMILES
CC1=C(C(=NC(=N1)N)N)C#C[C@H](C)C2=CC(=CC(=C2)C3=CC=CC=C3)OC
InChI
InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKey
JPENSYBRTSIYGO-AWEZNQCLSA-N
Compound name
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

358.17935 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18663 194.6
[M+Na]+ 381.16857 203.7
[M-H]- 357.17207 197.4
[M+NH4]+ 376.21317 201.8
[M+K]+ 397.14251 195.3
[M+H-H2O]+ 341.17661 177.6
[M+HCOO]- 403.17755 208.5
[M+CH3COO]- 417.19320 201.3
[M+Na-2H]- 379.15402 193.2
[M]+ 358.17880 187.2
[M]- 358.17990 187.2
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.