6-amino-1-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 122048
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1occc1
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)Cc1ccco1
• InChI: InChI=1S/C9H9N3O3/c10-7-4-8(13)11-9(14)12(7)5-6-2-1-3-15-6/h1-4H,5,10H2,(H,11,13,14)
• InChIKey: GHRQDNKXGRCCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216401
• PubChem CID: 833803

CALCULATED PROPERTIES

• Acid pKa: 9.656536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34966466
• LogD (pH = 7.4): -0.35048568
• Log P: -0.34809452
• Molar Refractivity: 60.8055 cm^3
• Polarizability: 19.102562 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true