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

C10H14FN3O2 — CID 104605977

IUPAC2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
SMILESCCC(CC)(Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-3-10(4-2,8(15)16)14-9-12-5-7(11)6-13-9/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyLQHWCTUVMKNVOY-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.67
Rot. Bonds5

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

2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid (PubChem CID 104605977) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
PubChem CID104605977
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
SMILESCCC(CC)(Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-3-10(4-2,8(15)16)14-9-12-5-7(11)6-13-9/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyLQHWCTUVMKNVOY-UHFFFAOYSA-N
XLogP1.67
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid (CID 104605977) is 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid is CCC(CC)(Nc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
The InChIKey is LQHWCTUVMKNVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-3-10(4-2,8(15)16)14-9-12-5-7(11)6-13-9/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid?
2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 104605977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).