6-amino-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 121716
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCc1ccccc1
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C12H13N3O2/c13-10-8-11(16)14-12(17)15(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16,17)
• InChIKey: MYCQVAUSXCWYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(2-phenylethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-phenethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162216069
• PubChem CID: 1409300

CALCULATED PROPERTIES

• Acid pKa: 9.66833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87849516
• LogD (pH = 7.4): 0.877989
• Log P: 0.8803201
• Molar Refractivity: 73.1696 cm^3
• Polarizability: 23.973198 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true