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

C14H16FN3O3 — CID 153038473

IUPAC2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1
InChIInChI=1S/C14H16FN3O3/c1-4-8-6-11(19)18-7-9(5-10(15)12(18)16-8)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21)
InChIKeyVFFFXYXAQIEKLF-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.67
Rot. Bonds4

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

2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (PubChem CID 153038473) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
PubChem CID153038473
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1
InChIInChI=1S/C14H16FN3O3/c1-4-8-6-11(19)18-7-9(5-10(15)12(18)16-8)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21)
InChIKeyVFFFXYXAQIEKLF-UHFFFAOYSA-N
XLogP1.67
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (CID 153038473) is 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is CCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1.
What is the InChIKey of 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The InChIKey is VFFFXYXAQIEKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-4-8-6-11(19)18-7-9(5-10(15)12(18)16-8)17-14(2,3)13(20)21/h5-7,17H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid has a molecular weight of 293.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 153038473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).