2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C9H10F3N3O2 — CID 175697887

IUPAC2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCCC(Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C9H10F3N3O2/c1-2-6(7(16)17)15-8-13-3-5(4-14-8)9(10,11)12/h3-4,6H,2H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyRNYXBPBXACFUOF-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.77
Rot. Bonds4

About 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 175697887) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID175697887
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
SMILESCCC(Nc1ncc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C9H10F3N3O2/c1-2-6(7(16)17)15-8-13-3-5(4-14-8)9(10,11)12/h3-4,6H,2H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyRNYXBPBXACFUOF-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 66485417
(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid
CID 87343990
2-[(4-Chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 89350647
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350712
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]butanoic acid
CID 89350738
2-[(4-Fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 89350746
2-[(5-Fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89369792
2-[(5-Fluoropyrimidin-2-yl)amino]butanoic acid
CID 104605851
4-N-(2,2-dimethylpropyl)-5-methylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 122516788
[5-(trifluoromethyl)pyrimidin-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 132114459
[5-(Trifluoromethyl)pyrimidin-2-yl]methyl 2-amino-3-methylbutanoate
CID 132114460
(2R)-2-[[5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 141126353

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 175697887) is 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is CCC(Nc1ncc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is RNYXBPBXACFUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-2-6(7(16)17)15-8-13-3-5(4-14-8)9(10,11)12/h3-4,6H,2H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?
2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 175697887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).