6-amino-1-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 123012
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C13H15N3O3/c1-19-10-4-2-9(3-5-10)6-7-16-11(14)8-12(17)15-13(16)18/h2-5,8H,6-7,14H2,1H3,(H,15,17,18)
• InChIKey: WKJZMKWGQFKLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-[2-(4-methoxyphenyl)ethyl]-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-(4-methoxyphenethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162217365
• PubChem CID: 19699215

CALCULATED PROPERTIES

• Acid pKa: 9.66833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7208239
• LogD (pH = 7.4): 0.7203177
• Log P: 0.7226488
• Molar Refractivity: 79.6328 cm^3
• Polarizability: 26.511305 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true