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

C12H13N3O3 — CID 43467180

IUPAC2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ccccc2n1)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(12(17)18)13-7-9-6-11(16)15-5-3-2-4-10(15)14-9/h2-6,8,13H,7H2,1H3,(H,17,18)
InChIKeyAUWKTYMPYPDJJH-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.26
Rot. Bonds4

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

2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 43467180) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID43467180
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ccccc2n1)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(12(17)18)13-7-9-6-11(16)15-5-3-2-4-10(15)14-9/h2-6,8,13H,7H2,1H3,(H,17,18)
InChIKeyAUWKTYMPYPDJJH-UHFFFAOYSA-N
XLogP0.26
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 43467180) is 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is CC(NCc1cc(=O)n2ccccc2n1)C(=O)O.
What is the InChIKey of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is AUWKTYMPYPDJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(12(17)18)13-7-9-6-11(16)15-5-3-2-4-10(15)14-9/h2-6,8,13H,7H2,1H3,(H,17,18).
What are the key properties of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43467180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).