3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid

C12H13N3O3 — CID 43466616

IUPAC3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C12H13N3O3/c16-11-7-9(8-13-5-4-12(17)18)14-10-3-1-2-6-15(10)11/h1-3,6-7,13H,4-5,8H2,(H,17,18)
InChIKeyOEACAGRSVLEBFG-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.26
Rot. Bonds5

About 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid

3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 43466616) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID43466616
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C12H13N3O3/c16-11-7-9(8-13-5-4-12(17)18)14-10-3-1-2-6-15(10)11/h1-3,6-7,13H,4-5,8H2,(H,17,18)
InChIKeyOEACAGRSVLEBFG-UHFFFAOYSA-N
XLogP0.26
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 43466616) is 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is OEACAGRSVLEBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11-7-9(8-13-5-4-12(17)18)14-10-3-1-2-6-15(10)11/h1-3,6-7,13H,4-5,8H2,(H,17,18).
What are the key properties of 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).