2-(pyrrolidin-2-yl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803680
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1c(nc(nc1)C1NCCC1)C=O
• Canonical SMILES: O=Cc1ccnc(n1)C1CCCN1
• InChI: InChI=1S/C9H11N3O/c13-6-7-3-5-11-9(12-7)8-2-1-4-10-8/h3,5-6,8,10H,1-2,4H2
• InChIKey: HRPMGFPNDVLEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)pyrimidine-4-carbaldehyde
• Synonyms: 2-(PYRROLIDIN-2-YL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4921396
• LogD (pH = 7.4): 0.26297265
• Log P: 1.0691221
• Molar Refractivity: 48.9661 cm^3
• Polarizability: 18.609234 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%