2-(dimethylamino)pyrimidine-4-carbaldehyde

• ChemBase ID: 246858
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1(nc(C=O)ccn1)N(C)C
• Canonical SMILES: O=Cc1ccnc(n1)N(C)C
• InChI: InChI=1S/C7H9N3O/c1-10(2)7-8-4-3-6(5-11)9-7/h3-5H,1-2H3
• InChIKey: AAWOFXAPUNJIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(dimethylamino)pyrimidine-4-carbaldehyde
• Synonyms: 2-(dimethylamino)pyrimidine-4-carbaldehyde; 2-(DIMETHYLAMINO)PYRIMIDINE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 872707-78-3
• MDL Number: MFCD09835385
• PubChem SID: 164302768
• PubChem CID: 24820478

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2235104
• LogD (pH = 7.4): 1.2236096
• Log P: 1.2236108
• Molar Refractivity: 43.2957 cm^3
• Polarizability: 15.285325 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 0.549

Product Information

• Purity: 95%; 98%