CID 465889

Chembl36024

Structural Information

Molecular Formula
C19H25N3S
SMILES
CC1=CC(=CC=C1)CC2=C(C(=NC(=N2)SC3CCCCC3)N)C
InChI
InChI=1S/C19H25N3S/c1-13-7-6-8-15(11-13)12-17-14(2)18(20)22-19(21-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H2,20,21,22)
InChIKey
FYDWWTRJVHGYSN-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.1769 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.18418 178.6
[M+Na]+ 350.16612 184.7
[M-H]- 326.16962 184.4
[M+NH4]+ 345.21072 190.0
[M+K]+ 366.14006 177.6
[M+H-H2O]+ 310.17416 168.6
[M+HCOO]- 372.17510 191.1
[M+CH3COO]- 386.19075 187.5
[M+Na-2H]- 348.15157 177.6
[M]+ 327.17635 175.7
[M]- 327.17745 175.7
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.