6-amino-2-(2-phenylethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 124715
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(cc(=O)[nH]c1CCc1ccccc1)N
• Canonical SMILES: Nc1nc(CCc2ccccc2)[nH]c(=O)c1
• InChI: InChI=1S/C12H13N3O/c13-10-8-12(16)15-11(14-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
• InChIKey: GWHKMKIYHGRORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-phenylethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(2-phenylethyl)-3H-pyrimidin-4-one
• Synonyms: 6-amino-2-phenethylpyrimidin-4(3H)-one

Database IDs

• PubChem SID: 162219068
• PubChem CID: 51052062

CALCULATED PROPERTIES

• Acid pKa: 11.4638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2617214
• LogD (pH = 7.4): 1.2685043
• Log P: 1.2686251
• Molar Refractivity: 71.6086 cm^3
• Polarizability: 23.400417 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true