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

• ChemBase ID: 297465
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: Cc1cc(=O)n(c(=O)[nH]1)CCO
• Canonical SMILES: OCCn1c(=O)cc([nH]c1=O)C
• InChI: InChI=1S/C7H10N2O3/c1-5-4-6(11)9(2-3-10)7(12)8-5/h4,10H,2-3H2,1H3,(H,8,12)
• InChIKey: VHGMHVADTAQGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-(2-hydroxyethyl)-6-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 3-(2-Hydroxyethyl)-6-methyluracil; 3-(2-羟基乙基)-6-甲基尿嘧啶

Database IDs

• CAS Number: 20551-25-1
• MDL Number: MFCD00218826
• PubChem SID: 180682996
• PubChem CID: 2802244

CALCULATED PROPERTIES

• Acid pKa: 10.80215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1196464
• LogD (pH = 7.4): -1.1198143
• Log P: -1.1196443
• Molar Refractivity: 42.9774 cm^3
• Polarizability: 15.802166 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%