3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid

C11H16FN3O2 — CID 104605946

IUPAC3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1ncc(F)cn1)C(C)(C)C(=O)O
InChIInChI=1S/C11H16FN3O2/c1-10(2,8(16)17)11(3,4)15-9-13-5-7(12)6-14-9/h5-6H,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyCKTCDQNFTJBSTG-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.92
Rot. Bonds4

About 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid

3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 104605946) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID104605946
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1ncc(F)cn1)C(C)(C)C(=O)O
InChIInChI=1S/C11H16FN3O2/c1-10(2,8(16)17)11(3,4)15-9-13-5-7(12)6-14-9/h5-6H,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyCKTCDQNFTJBSTG-UHFFFAOYSA-N
XLogP1.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid with MolForge

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Related Compounds

Ethyl 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylbutanoate
CID 121518441
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
2-[(5-Fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89369792
2-[(5-Fluoropyrimidin-2-yl)amino]butanoic acid
CID 104605851
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 118882787
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 122694611
(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 134316786
(3R)-3-[(5-fluoro-2-iodopyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 134318756
(3R)-3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid
CID 134318757
2-[1-(5-Fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid
CID 135382824
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2,4,4-tetramethylpentanoic acid
CID 140255321
3-[(4-Chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid
CID 148904356

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid (CID 104605946) is 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(Nc1ncc(F)cn1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is CKTCDQNFTJBSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-10(2,8(16)17)11(3,4)15-9-13-5-7(12)6-14-9/h5-6H,1-4H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 241.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 104605946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).