6-amino-5-[(2-methoxyethyl)amino]-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 231645
• Molecular Formular: C11H20N4O3
• Molecular Mass: 256.3015
• Monoisotopic Mass: 256.15354052
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCOC)N)CC(C)C
• Canonical SMILES: COCCNc1c(=O)[nH]c(=O)n(c1N)CC(C)C
• InChI: InChI=1S/C11H20N4O3/c1-7(2)6-15-9(12)8(13-4-5-18-3)10(16)14-11(15)17/h7,13H,4-6,12H2,1-3H3,(H,14,16,17)
• InChIKey: YKINSBNYLJIUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-[(2-methoxyethyl)amino]-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-[(2-methoxyethyl)amino]-1-(2-methylpropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-isobutyl-5-(2-methoxy-ethylamino)-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03986434
• PubChem SID: 164287555
• PubChem CID: 2490480

CALCULATED PROPERTIES

• Acid pKa: 9.731332
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3875074
• LogD (pH = 7.4): -0.38891605
• Log P: -0.38691148
• Molar Refractivity: 76.9892 cm^3
• Polarizability: 25.485249 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.094

Product Information

• Purity: 95%