CID 135511202

4-(1-naphthylmethyl)-5-(1-piperidylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C25H31N3OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)CN2CCCCC2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H31N3OS/c1-3-18(2)30-25-26-23(16-20-12-9-11-19-10-5-6-13-21(19)20)22(24(29)27-25)17-28-14-7-4-8-15-28/h5-6,9-13,18H,3-4,7-8,14-17H2,1-2H3,(H,26,27,29)
InChIKey
VFCYZKQOHPKGOH-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.21878 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.22606 202.7
[M+Na]+ 444.20800 207.4
[M-H]- 420.21150 206.2
[M+NH4]+ 439.25260 209.1
[M+K]+ 460.18194 198.6
[M+H-H2O]+ 404.21604 191.3
[M+HCOO]- 466.21698 209.1
[M+CH3COO]- 480.23263 208.6
[M+Na-2H]- 442.19345 201.1
[M]+ 421.21823 200.8
[M]- 421.21933 200.8
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.