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

• ChemBase ID: 229911
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCC(C)C)N)Cc1ccccc1
• Canonical SMILES: CC(CNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C
• InChI: InChI=1S/C15H20N4O2/c1-10(2)8-17-12-13(16)19(15(21)18-14(12)20)9-11-6-4-3-5-7-11/h3-7,10,17H,8-9,16H2,1-2H3,(H,18,20,21)
• InChIKey: ZGUPZDIHCLAZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965283
• PubChem SID: 164285821
• PubChem CID: 2386080

CALCULATED PROPERTIES

• Acid pKa: 9.723159
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3823552
• LogD (pH = 7.4): 1.3824744
• Log P: 1.3845371
• Molar Refractivity: 90.5583 cm^3
• Polarizability: 30.628094 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%