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

• ChemBase ID: 229885
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCC(C)C)N)Cc1ccccc1
• Canonical SMILES: CC(CCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)8-9-18-13-14(17)20(16(22)19-15(13)21)10-12-6-4-3-5-7-12/h3-7,11,18H,8-10,17H2,1-2H3,(H,19,21,22)
• InChIKey: AEJBPQQOKBFYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03957728
• PubChem SID: 164285795
• PubChem CID: 2429294

CALCULATED PROPERTIES

• Acid pKa: 9.7232
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7493342
• LogD (pH = 7.4): 1.7490942
• Log P: 1.751152
• Molar Refractivity: 95.2363 cm^3
• Polarizability: 32.466064 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%