CID 135434867

Chembl159170

Structural Information

Molecular Formula
C20H26FN5O
SMILES
CCN(CC)CCCC(C)NC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C20H26FN5O/c1-4-26(5-2)12-6-7-14(3)23-20-24-18(17(13-22)19(27)25-20)15-8-10-16(21)11-9-15/h8-11,14H,4-7,12H2,1-3H3,(H2,23,24,25,27)
InChIKey
IQSMFOQCBRIPRI-UHFFFAOYSA-N
Compound name
2-[5-(diethylamino)pentan-2-ylamino]-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.21213 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.21941 189.3
[M+Na]+ 394.20135 196.0
[M-H]- 370.20485 189.8
[M+NH4]+ 389.24595 196.7
[M+K]+ 410.17529 190.6
[M+H-H2O]+ 354.20939 171.4
[M+HCOO]- 416.21033 204.4
[M+CH3COO]- 430.22598 234.3
[M+Na-2H]- 392.18680 188.8
[M]+ 371.21158 184.0
[M]- 371.21268 184.0
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

No patent data available for this compound.