2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid

C8H10FN3O3 — CID 129227487

IUPAC2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid
SMILESCC(F)Nc1ccn(CC(=O)O)c(=O)n1
InChIInChI=1S/C8H10FN3O3/c1-5(9)10-6-2-3-12(4-7(13)14)8(15)11-6/h2-3,5H,4H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyMZGRRSGHQRKJGL-UHFFFAOYSA-N
MW215.18 g/mol
LogP0.06
Rot. Bonds4

About 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid

2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid (PubChem CID 129227487) has the molecular formula C8H10FN3O3 and a molecular weight of 215.18 g/mol. Its IUPAC name is 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid
PubChem CID129227487
Molecular FormulaC8H10FN3O3
Molecular Weight215.18 g/mol
Exact Mass215.07
IUPAC Name2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid
SMILESCC(F)Nc1ccn(CC(=O)O)c(=O)n1
InChIInChI=1S/C8H10FN3O3/c1-5(9)10-6-2-3-12(4-7(13)14)8(15)11-6/h2-3,5H,4H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyMZGRRSGHQRKJGL-UHFFFAOYSA-N
XLogP0.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid (CID 129227487) is 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid is CC(F)Nc1ccn(CC(=O)O)c(=O)n1.
What is the InChIKey of 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid?
The InChIKey is MZGRRSGHQRKJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O3/c1-5(9)10-6-2-3-12(4-7(13)14)8(15)11-6/h2-3,5H,4H2,1H3,(H,13,14)(H,10,11,15).
What are the key properties of 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid?
2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid has a molecular weight of 215.18 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-fluoroethylamino)-2-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 129227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).