4-methyl-1,2-dihydropyrimidin-2-imine

• ChemBase ID: 102220
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: Cc1nc(=N)[nH]cc1
• Canonical SMILES: Cc1cc[nH]c(=N)n1
• InChI: InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
• InChIKey: GHCFWKFREBNSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-dihydropyrimidin-2-imine
• IUPAC Traditional name: 4-methyl-1H-pyrimidin-2-imine
• Synonyms: 2-AMINO-4-METHYLPYRIMIDINE

Database IDs

• CAS Number: 108-52-1
• PubChem SID: 162088132
• PubChem CID: 7939

CALCULATED PROPERTIES

• Acid pKa: 10.520475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7526689
• LogD (pH = 7.4): -2.5122867
• Log P: -0.20026983
• Molar Refractivity: 42.2273 cm^3
• Polarizability: 11.562118 Å^3
• Polar Surface Area: 48.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100630

Crystalline