5-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 34383
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1([nH]c(=O)[nH]c(=O)c1CO)C
• Canonical SMILES: OCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11)
• InChIKey: XBAVGYMDOXCWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-hydroxymethyl-6-methyluracil
• Synonyms: 5-(Hydroxymethyl)-6-methylpyrimidine-2,4(1H,3H)-dione; 5-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• CAS Number: 147-61-5
• MDL Number: MFCD00023156
• PubChem SID: 160997690
• PubChem CID: 8983

CALCULATED PROPERTIES

• Acid pKa: 9.871376
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5384572
• LogD (pH = 7.4): -1.5398867
• Log P: -1.5384389
• Molar Refractivity: 37.9202 cm^3
• Polarizability: 13.98831 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 326 - 328°C
• Hydrophobicity(logP): -1.645

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds