2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid

C9H12FN3O2 — CID 104605942

IUPAC2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C9H12FN3O2/c1-2-6(8(14)15)3-11-9-12-4-7(10)5-13-9/h4-6H,2-3H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyLRCOLSAJDIFOFD-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.14
Rot. Bonds5

About 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid

2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid (PubChem CID 104605942) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid
PubChem CID104605942
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C9H12FN3O2/c1-2-6(8(14)15)3-11-9-12-4-7(10)5-13-9/h4-6H,2-3H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyLRCOLSAJDIFOFD-UHFFFAOYSA-N
XLogP1.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid (CID 104605942) is 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid is CCC(CNc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid?
The InChIKey is LRCOLSAJDIFOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-2-6(8(14)15)3-11-9-12-4-7(10)5-13-9/h4-6H,2-3H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid?
2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid has a molecular weight of 213.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 104605942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).