6-amino-5-methyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 248049
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(c([nH]cnc1=O)N)C
• Canonical SMILES: O=c1nc[nH]c(c1C)N
• InChI: InChI=1S/C5H7N3O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H3,6,7,8,9)
• InChIKey: USUKYQBTLDFRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-methyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-5-methyl-1H-pyrimidin-4-one
• Synonyms: 6-amino-5-methyl-1,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD09837295
• PubChem SID: 164303959
• PubChem CID: 12258847

CALCULATED PROPERTIES

• Acid pKa: 8.93258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0054322
• LogD (pH = 7.4): -1.0165232
• Log P: -1.0044348
• Molar Refractivity: 41.9523 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): -1.327

Product Information

• Purity: 95%