5,6-diamino-1-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 124806
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1N)N
• InChI: InChI=1S/C11H12N4O3/c1-18-7-4-2-6(3-5-7)15-9(13)8(12)10(16)14-11(15)17/h2-5H,12-13H2,1H3,(H,14,16,17)
• InChIKey: RZGBJEDTBOTOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1-(4-methoxyphenyl)-3H-pyrimidine-2,4-dione
• Synonyms: 5,6-diamino-1-(4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162219159
• PubChem CID: 19627901

CALCULATED PROPERTIES

• Acid pKa: 8.910815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.51670027
• LogD (pH = 7.4): -0.529573
• Log P: -0.51653236
• Molar Refractivity: 73.6677 cm^3
• Polarizability: 23.992476 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true