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

• ChemBase ID: 197043
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c12c(c(=O)n(c(=O)n1C)C)CN(CN2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CNc2c(C1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C16H20N4O3/c1-18-14-13(15(21)19(2)16(18)22)9-20(10-17-14)8-11-4-6-12(23-3)7-5-11/h4-7,17H,8-10H2,1-3H3
• InChIKey: XKXRIVGVOQELNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252953
• PubChem CID: 757418

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27052146
• LogD (pH = 7.4): 0.83719313
• Log P: 0.8523459
• Molar Refractivity: 95.2482 cm^3
• Polarizability: 32.82277 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds