CID 3054543

4(1h)-pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-((6-methyl-3-pyridinyl)methyl)-, trihydrochloride

Structural Information

Molecular Formula
C19H20BrN5OS
SMILES
CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=C(C=CC=N3)Br
InChI
InChI=1S/C19H20BrN5OS/c1-13-4-5-14(10-23-13)9-15-11-24-19(25-18(15)26)22-7-8-27-12-17-16(20)3-2-6-21-17/h2-6,10-11H,7-9,12H2,1H3,(H2,22,24,25,26)
InChIKey
LIIWCBDLGLBHLC-UHFFFAOYSA-N
Compound name
2-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

445.0572 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.06448 182.0
[M+Na]+ 468.04642 193.3
[M-H]- 444.04992 187.9
[M+NH4]+ 463.09102 190.1
[M+K]+ 484.02036 176.9
[M+H-H2O]+ 428.05446 178.4
[M+HCOO]- 490.05540 194.1
[M+CH3COO]- 504.07105 192.4
[M+Na-2H]- 466.03187 187.1
[M]+ 445.05665 202.5
[M]- 445.05775 202.5
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

patents stripe