3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid

C9H10F3N3O2S — CID 106972304

IUPAC3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid
SMILESCSc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3O2S/c1-8(7(16)17,9(10,11)12)15-5-3-6(18-2)14-4-13-5/h3-4H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyYMMUZZMGLGSJBE-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.02
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid (PubChem CID 106972304) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid
PubChem CID106972304
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid
SMILESCSc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C9H10F3N3O2S/c1-8(7(16)17,9(10,11)12)15-5-3-6(18-2)14-4-13-5/h3-4H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyYMMUZZMGLGSJBE-UHFFFAOYSA-N
XLogP2.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid (CID 106972304) is 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid is CSc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid?
The InChIKey is YMMUZZMGLGSJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-8(7(16)17,9(10,11)12)15-5-3-6(18-2)14-4-13-5/h3-4H,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 106972304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).