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

• ChemBase ID: 85337
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1c2ccccn2c(=O)c(c1N1CCOCC1)C=O
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCOCC1
• InChI: InChI=1S/C13H13N3O3/c17-9-10-12(15-5-7-19-8-6-15)14-11-3-1-2-4-16(11)13(10)18/h1-4,9H,5-8H2
• InChIKey: NWYVTRPHYSYEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxaldehyde; 2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde; 2-morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• CAS Number: 302326-01-8
• MDL Number: MFCD01550878
• PubChem SID: 162072453
• PubChem CID: 702108

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.062598206
• LogD (pH = 7.4): 0.062621355
• Log P: 0.062621646
• Molar Refractivity: 80.1578 cm^3
• Polarizability: 25.654623 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.15

Product Information

• Purity: 95%