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

C13H14BrN3O3 — CID 60988188

IUPAC3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C13H14BrN3O3/c1-16(5-4-13(19)20)8-10-6-12(18)17-7-9(14)2-3-11(17)15-10/h2-3,6-7H,4-5,8H2,1H3,(H,19,20)
InChIKeyUKIKNDAFKWSIGX-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.36
Rot. Bonds5

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

3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid (PubChem CID 60988188) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
PubChem CID60988188
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C13H14BrN3O3/c1-16(5-4-13(19)20)8-10-6-12(18)17-7-9(14)2-3-11(17)15-10/h2-3,6-7H,4-5,8H2,1H3,(H,19,20)
InChIKeyUKIKNDAFKWSIGX-UHFFFAOYSA-N
XLogP1.36
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid (CID 60988188) is 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is UKIKNDAFKWSIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-16(5-4-13(19)20)8-10-6-12(18)17-7-9(14)2-3-11(17)15-10/h2-3,6-7H,4-5,8H2,1H3,(H,19,20).
What are the key properties of 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid?
3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 340.18 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 60988188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).