CID 5640

5-methylurapidil

Structural Information

Molecular Formula
C21H31N5O3
SMILES
CC1=C(N(C(=O)N(C1=O)C)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC
InChI
InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3
InChIKey
HIHZDNKKIUQQSC-UHFFFAOYSA-N
Compound name
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3,5-trimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

215
References

269
Patents

401.24268 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.24996 201.0
[M+Na]+ 424.23190 214.5
[M+NH4]+ 419.27650 205.1
[M+K]+ 440.20584 207.6
[M-H]- 400.23540 204.4
[M+Na-2H]- 422.21735 206.7
[M]+ 401.24213 203.6
[M]- 401.24323 203.6
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