4-chloro-6-(dimethylamino)pyrimidine-5-carbaldehyde

• ChemBase ID: 285193
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: c1(c(ncnc1Cl)N(C)C)C=O
• Canonical SMILES: O=Cc1c(Cl)ncnc1N(C)C
• InChI: InChI=1S/C7H8ClN3O/c1-11(2)7-5(3-12)6(8)9-4-10-7/h3-4H,1-2H3
• InChIKey: RDLBBVSSNBKZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(dimethylamino)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-(dimethylamino)pyrimidine-5-carbaldehyde
• Synonyms: 4-chloro-6-(dimethylamino)pyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD14740903
• PubChem SID: 180670724
• PubChem CID: 3436703

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2887709
• LogD (pH = 7.4): 1.2889587
• Log P: 1.288961
• Molar Refractivity: 49.9145 cm^3
• Polarizability: 17.288525 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%