2-[(3-hydroxyphenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 312323
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1([nH]c(=O)cc(n1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H11N3O2/c1-7-5-10(16)14-11(12-7)13-8-3-2-4-9(15)6-8/h2-6,15H,1H3,(H2,12,13,14,16)
• InChIKey: BTTNKEBBLIHCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxyphenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(3-hydroxyphenyl)amino]-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-[(3-hydroxyphenyl)amino]-6-methyl-4(3H)-pyrimidinone

Database IDs

• CAS Number: 879856-94-7
• MDL Number: MFCD20503046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2958642
• LogD (pH = 7.4): 1.2846944
• Log P: 1.2971224
• Molar Refractivity: 62.2815 cm^3
• Polarizability: 22.25713 Å^3
• Polar Surface Area: 73.72 Å^2