[2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

C9H12F3N3O2S — CID 114205982

IUPAC[2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCC(c1ncc(CN)c(C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C9H12F3N3O2S/c1-5(18(2,16)17)8-14-4-6(3-13)7(15-8)9(10,11)12/h4-5H,3,13H2,1-2H3
InChIKeyTULQAARAGPRSCT-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.06
Rot. Bonds3

About [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

[2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (PubChem CID 114205982) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
PubChem CID114205982
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name[2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCC(c1ncc(CN)c(C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C9H12F3N3O2S/c1-5(18(2,16)17)8-14-4-6(3-13)7(15-8)9(10,11)12/h4-5H,3,13H2,1-2H3
InChIKeyTULQAARAGPRSCT-UHFFFAOYSA-N
XLogP1.06
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The IUPAC name of [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (CID 114205982) is [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is CC(c1ncc(CN)c(C(F)(F)F)n1)S(C)(=O)=O.
What is the InChIKey of [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The InChIKey is TULQAARAGPRSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-5(18(2,16)17)8-14-4-6(3-13)7(15-8)9(10,11)12/h4-5H,3,13H2,1-2H3.
What are the key properties of [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
[2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine has a molecular weight of 283.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 114205982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).