4-methylpyrimidin-5-amine

• ChemBase ID: 67871
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c1nc(c(cn1)N)C
• Canonical SMILES: Nc1cncnc1C
• InChI: InChI=1S/C5H7N3/c1-4-5(6)2-7-3-8-4/h2-3H,6H2,1H3
• InChIKey: DQNDDUOCVSWTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrimidin-5-amine
• IUPAC Traditional name: 4-methylpyrimidin-5-amine
• Synonyms: 5-Amino-4-methylpyrimidine

Database IDs

• CAS Number: 3438-61-7
• MDL Number: MFCD09038780
• PubChem SID: 162033606
• PubChem CID: 227541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6487704
• LogD (pH = 7.4): -0.6478323
• Log P: -0.64782035
• Molar Refractivity: 32.0142 cm^3
• Polarizability: 11.446685 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%