6-amino-1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 247108
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: n1(c(=O)[nH]c(=O)cc1N)C(C1C2CC(C1)CC2)C
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)C(C1CC2CC1CC2)C
• InChI: InChI=1S/C13H19N3O2/c1-7(10-5-8-2-3-9(10)4-8)16-11(14)6-12(17)15-13(16)18/h6-10H,2-5,14H2,1H3,(H,15,17,18)
• InChIKey: JJEKKKYYPQLWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD11156256
• PubChem SID: 164303018
• PubChem CID: 43200209

CALCULATED PROPERTIES

• Acid pKa: 9.9622555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0621051
• LogD (pH = 7.4): 1.0625918
• Log P: 1.0637877
• Molar Refractivity: 76.6598 cm^3
• Polarizability: 25.829882 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%