2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

C14H16FN3O4 — CID 154932746

IUPAC2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCOc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1
InChIInChI=1S/C14H16FN3O4/c1-4-22-10-6-11(19)18-7-8(5-9(15)12(18)16-10)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21)
InChIKeyIWUPZUCLXVTYPJ-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.51
Rot. Bonds5

About 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (PubChem CID 154932746) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
PubChem CID154932746
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCOc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1
InChIInChI=1S/C14H16FN3O4/c1-4-22-10-6-11(19)18-7-8(5-9(15)12(18)16-10)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21)
InChIKeyIWUPZUCLXVTYPJ-UHFFFAOYSA-N
XLogP1.51
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (CID 154932746) is 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is CCOc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1.
What is the InChIKey of 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The InChIKey is IWUPZUCLXVTYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-4-22-10-6-11(19)18-7-8(5-9(15)12(18)16-10)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid has a molecular weight of 309.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 154932746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).