3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid

C13H13N3O4 — CID 43361003

IUPAC3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C13H13N3O4/c1-8(6-11(17)18)15-12(19)9-7-14-10-4-2-3-5-16(10)13(9)20/h2-5,7-8H,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyNCALTMWALMHRHL-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.29
Rot. Bonds4

About 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid

3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid (PubChem CID 43361003) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
PubChem CID43361003
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C13H13N3O4/c1-8(6-11(17)18)15-12(19)9-7-14-10-4-2-3-5-16(10)13(9)20/h2-5,7-8H,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyNCALTMWALMHRHL-UHFFFAOYSA-N
XLogP0.29
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid (CID 43361003) is 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cnc2ccccn2c1=O.
What is the InChIKey of 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
The InChIKey is NCALTMWALMHRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8(6-11(17)18)15-12(19)9-7-14-10-4-2-3-5-16(10)13(9)20/h2-5,7-8H,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.29, 4 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]pyrimidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43361003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).