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

C13H15N3O3 — CID 43466428

IUPAC3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1ccc2nc(CNCCC(=O)O)cc(=O)n2c1
InChIInChI=1S/C13H15N3O3/c1-9-2-3-11-15-10(6-12(17)16(11)8-9)7-14-5-4-13(18)19/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,19)
InChIKeyDTIALGFRKKQKOM-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.57
Rot. Bonds5

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

3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 43466428) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID43466428
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1ccc2nc(CNCCC(=O)O)cc(=O)n2c1
InChIInChI=1S/C13H15N3O3/c1-9-2-3-11-15-10(6-12(17)16(11)8-9)7-14-5-4-13(18)19/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,19)
InChIKeyDTIALGFRKKQKOM-UHFFFAOYSA-N
XLogP0.57
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.57
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-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 43466428) is 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is Cc1ccc2nc(CNCCC(=O)O)cc(=O)n2c1.
What is the InChIKey of 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is DTIALGFRKKQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-2-3-11-15-10(6-12(17)16(11)8-9)7-14-5-4-13(18)19/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).