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

414
Patents

401.24268 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.249956 202.8
[M+Na]+ 424.231898 210.1
[M-H]- 400.235404 207.1
[M+NH4]+ 419.276503 208.2
[M+K]+ 440.205838 204.0
[M+H-H2O]+ 384.239940 190.1
[M+HCOO]- 446.240881 217.9
[M+CH3COO]- 460.256531 229.2
[M+Na-2H]- 422.217346 201.9
[M]+ 401.24213142 204.0
[M]- 401.24322858 204.0
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