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

C14H17N3O3 — CID 43468367

IUPAC3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cc(=O)n2ccccc2n1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9(2)13(14(19)20)15-8-10-7-12(18)17-6-4-3-5-11(17)16-10/h3-7,9,13,15H,8H2,1-2H3,(H,19,20)
InChIKeyXFLRDOGDZCOARK-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.89
Rot. Bonds5

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

3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid (PubChem CID 43468367) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid
PubChem CID43468367
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cc(=O)n2ccccc2n1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9(2)13(14(19)20)15-8-10-7-12(18)17-6-4-3-5-11(17)16-10/h3-7,9,13,15H,8H2,1-2H3,(H,19,20)
InChIKeyXFLRDOGDZCOARK-UHFFFAOYSA-N
XLogP0.89
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid (CID 43468367) is 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid is CC(C)C(NCc1cc(=O)n2ccccc2n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The InChIKey is XFLRDOGDZCOARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)13(14(19)20)15-8-10-7-12(18)17-6-4-3-5-11(17)16-10/h3-7,9,13,15H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 43468367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).