4-oxo-2-(prop-2-en-1-ylamino)pyrido[1,2-a]pyrimidine-3-carbaldehyde|2-(allylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde|4-oxo-2-[(prop-2-en-1-yl)amino]-4H-pyrido[1,2-a]pyrimidine-3-carbal...

General Information

Structure

Molecular Formula

C₁₂H₁₁N₃O₂

Molecular Mass

229.23464

Exact Mass

229.08512661

Charge

InChI

InChI=1S/C12H11N3O2/c1-2-6-13-11-9(8-16)12(17)15-7-4-3-5-10(15)14-11/h2-5,7-8,13H,1,6H2

InChIKey

CFFSOMVZWYPUFP-UHFFFAOYSA-N

Canonic Smiles

C=CCNc1nc2ccccn2c(=O)c1C=O

Isomeric Smiles

n12c(=O)c(c(nc1cccc2)NCC=C)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.62927634

LogD (pH = 7.4)

0.62932336

Log P

0.62932396

Molar Refractivity

74.9513

Polarizability

23.567604

Polar Surface Area

61.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-oxo-2-(prop-2-en-1-ylamino)pyrido[1,2-a]pyrimidine-3-carbaldehyde

Synonyms

2-(allylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

IUPAC name

4-oxo-2-[(prop-2-en-1-yl)amino]-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Names and Identifiers

Registration numbers

PubChem CID

42648472

PubChem SID

162217407

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:123054