6-amino-1-butyl-5-(cyclopentylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 231378
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)NC1CCCC1
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NC1CCCC1
• InChI: InChI=1S/C13H22N4O2/c1-2-3-8-17-11(14)10(12(18)16-13(17)19)15-9-6-4-5-7-9/h9,15H,2-8,14H2,1H3,(H,16,18,19)
• InChIKey: QSWLLYQXNWLJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980989
• PubChem SID: 164287288
• PubChem CID: 2363705

CALCULATED PROPERTIES

• Acid pKa: 9.731323
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0921875
• LogD (pH = 7.4): 1.092337
• Log P: 1.0943618
• Molar Refractivity: 82.4883 cm^3
• Polarizability: 27.69917 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%