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

C13H14FN3O4 — CID 147692647

IUPAC2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCOc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1
InChIInChI=1S/C13H14FN3O4/c1-13(2,12(19)20)16-7-4-8(14)11-15-9(21-3)5-10(18)17(11)6-7/h4-6,16H,1-3H3,(H,19,20)
InChIKeyGRGSEXOOQJIFKR-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.12
Rot. Bonds4

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

2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (PubChem CID 147692647) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
PubChem CID147692647
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCOc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1
InChIInChI=1S/C13H14FN3O4/c1-13(2,12(19)20)16-7-4-8(14)11-15-9(21-3)5-10(18)17(11)6-7/h4-6,16H,1-3H3,(H,19,20)
InChIKeyGRGSEXOOQJIFKR-UHFFFAOYSA-N
XLogP1.12
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (CID 147692647) is 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is COc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(F)c2n1.
What is the InChIKey of 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The InChIKey is GRGSEXOOQJIFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-13(2,12(19)20)16-7-4-8(14)11-15-9(21-3)5-10(18)17(11)6-7/h4-6,16H,1-3H3,(H,19,20).
What are the key properties of 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid has a molecular weight of 295.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-fluoro-2-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 147692647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).