2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid

C11H16FN3O2 — CID 104605981

IUPAC2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C11H16FN3O2/c1-7(2)3-8(10(16)17)4-13-11-14-5-9(12)6-15-11/h5-8H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyJBRJGGPLFGTTEY-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.77
Rot. Bonds6

About 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid

2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid (PubChem CID 104605981) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid
PubChem CID104605981
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C11H16FN3O2/c1-7(2)3-8(10(16)17)4-13-11-14-5-9(12)6-15-11/h5-8H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyJBRJGGPLFGTTEY-UHFFFAOYSA-N
XLogP1.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.77
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]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid (CID 104605981) is 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is JBRJGGPLFGTTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-7(2)3-8(10(16)17)4-13-11-14-5-9(12)6-15-11/h5-8H,3-4H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid?
2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 241.27 g/mol, XLogP of 1.77, 6 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]-4-methylpentanoic acid is sourced from PubChem (CID 104605981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).