5-(4-hydroxy-3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione

• ChemBase ID: 221814
• Molecular Formular: C14H14N4O5
• Molecular Mass: 318.28476
• Monoisotopic Mass: 318.09641957
• SMILES: c12c(c(=O)[nH]c(=O)n1C)C(NC(=O)N2)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1NC(=O)Nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H14N4O5/c1-18-11-9(12(20)17-14(18)22)10(15-13(21)16-11)6-3-4-7(19)8(5-6)23-2/h3-5,10,19H,1-2H3,(H2,15,16,21)(H,17,20,22)
• InChIKey: KEDXSQJLADXIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxy-3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione
• IUPAC Traditional name: 5-(4-hydroxy-3-methoxyphenyl)-1-methyl-3H,5H,6H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione

Database IDs

• PubChem SID: 164277724
• PubChem CID: 42648908

CALCULATED PROPERTIES

• Acid pKa: 9.00573
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.4676112
• LogD (pH = 7.4): -0.47800875
• Log P: -0.46747714
• Molar Refractivity: 87.4166 cm^3
• Polarizability: 29.574484 Å^3
• Polar Surface Area: 120.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds