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

• ChemBase ID: 251019
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1(c(c(c(=O)[nH]c1=O)N1CCCC1)N)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1N1CCCC1)N)Cc1ccccc1
• InChI: InChI=1S/C15H18N4O2/c16-13-12(18-8-4-5-9-18)14(20)17-15(21)19(13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,16H2,(H,17,20,21)
• InChIKey: BTLXNWLAESVIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606704
• PubChem SID: 164306929
• PubChem CID: 2435420

CALCULATED PROPERTIES

• Acid pKa: 9.715503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.897732
• LogD (pH = 7.4): 0.9265946
• Log P: 0.92907935
• Molar Refractivity: 89.6498 cm^3
• Polarizability: 29.906473 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%