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

• ChemBase ID: 124780
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1(c(=O)[nH]c(=O)cc1N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C11H11N3O3/c1-17-8-4-2-3-7(5-8)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)
• InChIKey: GKTIYRGBNUNZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219133
• PubChem CID: 7059244

CALCULATED PROPERTIES

• Acid pKa: 9.137814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36736953
• LogD (pH = 7.4): 0.35969242
• Log P: 0.36747292
• Molar Refractivity: 70.0428 cm^3
• Polarizability: 22.835035 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true