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

C9H12FN3O2 — CID 104606000

IUPAC3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C9H12FN3O2/c1-9(2,7(14)15)5-13-8-11-3-6(10)4-12-8/h3-4H,5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyHXBJOAZHXOCNQF-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.14
Rot. Bonds4

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

3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid (PubChem CID 104606000) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid
PubChem CID104606000
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C9H12FN3O2/c1-9(2,7(14)15)5-13-8-11-3-6(10)4-12-8/h3-4H,5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyHXBJOAZHXOCNQF-UHFFFAOYSA-N
XLogP1.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid (CID 104606000) is 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is HXBJOAZHXOCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-9(2,7(14)15)5-13-8-11-3-6(10)4-12-8/h3-4H,5H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid?
3-[(5-fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 213.21 g/mol, XLogP of 1.14, 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-dimethylpropanoic acid is sourced from PubChem (CID 104606000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).