[6-(5-acetyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)hexyl]urea

• ChemBase ID: 190088
• Molecular Formular: C13H20N4O5
• Molecular Mass: 312.3217
• Monoisotopic Mass: 312.14336976
• SMILES: c1(n(c(=O)[nH]c(=O)c1C(=O)C)CCCCCCNC(=O)N)O
• Canonical SMILES: NC(=O)NCCCCCCn1c(=O)[nH]c(=O)c(c1O)C(=O)C
• InChI: InChI=1S/C13H20N4O5/c1-8(18)9-10(19)16-13(22)17(11(9)20)7-5-3-2-4-6-15-12(14)21/h20H,2-7H2,1H3,(H3,14,15,21)(H,16,19,22)
• InChIKey: ICJZZRPJUJECKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(5-acetyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)hexyl]urea
• IUPAC Traditional name: 6-(5-acetyl-6-hydroxy-2,4-dioxo-3H-pyrimidin-1-yl)hexylurea

Database IDs

• PubChem SID: 164245998
• PubChem CID: 54686439

CALCULATED PROPERTIES

• Acid pKa: 6.24559
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.49572095
• LogD (pH = 7.4): -1.6090214
• Log P: -0.42398775
• Molar Refractivity: 86.5522 cm^3
• Polarizability: 29.349638 Å^3
• Polar Surface Area: 141.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds