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

• ChemBase ID: 230965
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCc1occc1)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NCc1ccco1
• InChI: InChI=1S/C13H18N4O3/c1-2-3-6-17-11(14)10(12(18)16-13(17)19)15-8-9-5-4-7-20-9/h4-5,7,15H,2-3,6,8,14H2,1H3,(H,16,18,19)
• InChIKey: WBIWFAIZIFPOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964615
• PubChem SID: 164286875
• PubChem CID: 2384416

CALCULATED PROPERTIES

• Log P: 0.5243796
• Molar Refractivity: 83.0786 cm^3
• Polarizability: 27.559217 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.730756
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.52398723
• LogD (pH = 7.4): 0.52237505

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%