CID 3042444

2-pyrimidinamine, 4-(4-butyl-1-piperazinyl)-6-chloro-n-methyl-5-(methylthio)-n-(phenylmethyl)-, monohydrochloride

Structural Information

Molecular Formula
C21H30ClN5S
SMILES
CCCCN1CCN(CC1)C2=C(C(=NC(=N2)N(C)CC3=CC=CC=C3)Cl)SC
InChI
InChI=1S/C21H30ClN5S/c1-4-5-11-26-12-14-27(15-13-26)20-18(28-3)19(22)23-21(24-20)25(2)16-17-9-7-6-8-10-17/h6-10H,4-5,11-16H2,1-3H3
InChIKey
MNVXMZVDDLLKEE-UHFFFAOYSA-N
Compound name
N-benzyl-4-(4-butylpiperazin-1-yl)-6-chloro-N-methyl-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

419.19104 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19832 200.1
[M+Na]+ 442.18026 205.8
[M-H]- 418.18376 204.3
[M+NH4]+ 437.22486 206.6
[M+K]+ 458.15420 198.2
[M+H-H2O]+ 402.18830 188.0
[M+HCOO]- 464.18924 205.6
[M+CH3COO]- 478.20489 206.9
[M+Na-2H]- 440.16571 198.1
[M]+ 419.19049 202.8
[M]- 419.19159 202.8
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.