5-(2-hydroxyethyl)-6-methyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 40494
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: [nH]1c(=O)c(c(nc1S)C)CCO
• Canonical SMILES: OCCc1c(C)nc([nH]c1=O)S
• InChI: InChI=1S/C7H10N2O2S/c1-4-5(2-3-10)6(11)9-7(12)8-4/h10H,2-3H2,1H3,(H2,8,9,11,12)
• InChIKey: ADOJVBUVXRZBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-6-methyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-hydroxyethyl)-6-methyl-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-Hydroxyethyl)-6-methyl-2-sulfanyl-4(3H)-pyrimidinone

Database IDs

• CAS Number: 21585-16-0
• MDL Number: MFCD01316114
• PubChem SID: 162045257
• PubChem CID: 1511006

CALCULATED PROPERTIES

• Acid pKa: 6.7059917
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.059061106
• LogD (pH = 7.4): -0.55853105
• Log P: 0.08334073
• Molar Refractivity: 49.3239 cm^3
• Polarizability: 18.340322 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C; 270°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%