6-amino-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60823
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1c(cc(=O)[nH]c1C)N
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C5H7N3O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H3,6,7,8,9)
• InChIKey: MVHONLHZERWNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-methyl-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-methylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 767-16-8
• MDL Number: MFCD07800553
• PubChem SID: 162026564
• PubChem CID: 69844

CALCULATED PROPERTIES

• Acid pKa: 11.498775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0155675
• LogD (pH = 7.4): -1.0103809
• Log P: -1.0102834
• Molar Refractivity: 42.2857 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.28

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%