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

• ChemBase ID: 229921
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCc1occc1)N)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)c(c(n1Cc1ccccc1)N)NCc1ccco1
• InChI: InChI=1S/C16H16N4O3/c17-14-13(18-9-12-7-4-8-23-12)15(21)19-16(22)20(14)10-11-5-2-1-3-6-11/h1-8,18H,9-10,17H2,(H,19,21,22)
• InChIKey: PVLNMWFUDYUUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965289
• PubChem SID: 164285831
• PubChem CID: 2386099

CALCULATED PROPERTIES

• Acid pKa: 9.721813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9245975
• LogD (pH = 7.4): 0.92290807
• Log P: 0.92495376
• Molar Refractivity: 93.8176 cm^3
• Polarizability: 31.588364 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%