3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid

C9H10F3N3O2 — CID 82192892

IUPAC3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H10F3N3O2/c1-5-4-6(9(10,11)12)15-8(14-5)13-3-2-7(16)17/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyHWXXPMMQXXULMC-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.69
Rot. Bonds4

About 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 82192892) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID82192892
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H10F3N3O2/c1-5-4-6(9(10,11)12)15-8(14-5)13-3-2-7(16)17/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyHWXXPMMQXXULMC-UHFFFAOYSA-N
XLogP1.69
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid (CID 82192892) is 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid is Cc1cc(C(F)(F)F)nc(NCCC(=O)O)n1.
What is the InChIKey of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is HWXXPMMQXXULMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-5-4-6(9(10,11)12)15-8(14-5)13-3-2-7(16)17/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 82192892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).