3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid

C12H12ClN3O3 — CID 43466435

IUPAC3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C12H12ClN3O3/c13-8-1-2-10-15-9(5-11(17)16(10)7-8)6-14-4-3-12(18)19/h1-2,5,7,14H,3-4,6H2,(H,18,19)
InChIKeyJTGXQIZDBSAQMT-UHFFFAOYSA-N
MW281.70 g/mol
LogP0.91
Rot. Bonds5

About 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid

3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 43466435) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID43466435
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C12H12ClN3O3/c13-8-1-2-10-15-9(5-11(17)16(10)7-8)6-14-4-3-12(18)19/h1-2,5,7,14H,3-4,6H2,(H,18,19)
InChIKeyJTGXQIZDBSAQMT-UHFFFAOYSA-N
XLogP0.91
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.91
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-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 43466435) is 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is JTGXQIZDBSAQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-8-1-2-10-15-9(5-11(17)16(10)7-8)6-14-4-3-12(18)19/h1-2,5,7,14H,3-4,6H2,(H,18,19).
What are the key properties of 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 281.70 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).