6-amino-1-benzyl-5-(benzylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229823
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCc1ccccc1)N)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1NCc1ccccc1)N)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2/c19-16-15(20-11-13-7-3-1-4-8-13)17(23)21-18(24)22(16)12-14-9-5-2-6-10-14/h1-10,20H,11-12,19H2,(H,21,23,24)
• InChIKey: NVWATUJGRHJHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02368562
• PubChem SID: 164285733
• PubChem CID: 2344558

CALCULATED PROPERTIES

• Acid pKa: 9.722149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8641518
• LogD (pH = 7.4): 1.8626605
• Log P: 1.8647071
• Molar Refractivity: 101.4267 cm^3
• Polarizability: 34.68558 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%