5-(3-methylphenoxy)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 129941
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: O=c1ncc(Oc2cc(ccc2)C)c[nH]1
• Canonical SMILES: Cc1cccc(c1)Oc1cnc(=O)[nH]c1
• InChI: InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)
• InChIKey: HJQILFPVRNHTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenoxy)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: tolimidone
• Synonyms: Tolimidone; 5-(3-Methylphenoxy)-2(1H)-pyrimidinone

Database IDs

• CAS Number: 41964-07-2
• PubChem SID: 162224227
• PubChem CID: 39065
• Chemspider ID: 35751
• KEGG ID: D06182
• Unique Ingredient Identifier: MU3JD8E9IS
• Wikipedia Title: Tolimidone

CALCULATED PROPERTIES

• Acid pKa: 9.547659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4240086
• LogD (pH = 7.4): 1.4213152
• Log P: 1.424043
• Molar Refractivity: 56.3473 cm^3
• Polarizability: 21.103106 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true