N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C10H14F3N3O2S — CID 106426783

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCOc1ncnc(OC)c1CNCCSC(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-17-8-7(9(18-2)16-6-15-8)5-14-3-4-19-10(11,12)13/h6,14H,3-5H2,1-2H3
InChIKeyOMSVBAKWQCJQNG-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.84
Rot. Bonds7

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106426783) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106426783
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCOc1ncnc(OC)c1CNCCSC(F)(F)F
InChIInChI=1S/C10H14F3N3O2S/c1-17-8-7(9(18-2)16-6-15-8)5-14-3-4-19-10(11,12)13/h6,14H,3-5H2,1-2H3
InChIKeyOMSVBAKWQCJQNG-UHFFFAOYSA-N
XLogP1.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106426783) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is COc1ncnc(OC)c1CNCCSC(F)(F)F.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is OMSVBAKWQCJQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-17-8-7(9(18-2)16-6-15-8)5-14-3-4-19-10(11,12)13/h6,14H,3-5H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 297.30 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106426783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).