N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 278084
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: n1c(ccnc1C)NC
• Canonical SMILES: CNc1ccnc(n1)C
• InChI: InChI=1S/C6H9N3/c1-5-8-4-3-6(7-2)9-5/h3-4H,1-2H3,(H,7,8,9)
• InChIKey: QNTYSDDFYFIVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N,2-dimethylpyrimidin-4-amine
• Synonyms: N,2-dimethylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD14704991
• PubChem SID: 164333994
• PubChem CID: 13925310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23133124
• LogD (pH = 7.4): 0.6905569
• Log P: 0.73771054
• Molar Refractivity: 37.854 cm^3
• Polarizability: 13.279987 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%