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

• ChemBase ID: 122720
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CC1OCCC1
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)CC1CCCO1
• InChI: InChI=1S/C9H13N3O3/c10-7-4-8(13)11-9(14)12(7)5-6-2-1-3-15-6/h4,6H,1-3,5,10H2,(H,11,13,14)
• InChIKey: PTBZHWDRUYMVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217073
• PubChem CID: 3509578

CALCULATED PROPERTIES

• Acid pKa: 9.664537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71595806
• LogD (pH = 7.4): -0.7165753
• Log P: -0.71422523
• Molar Refractivity: 62.0567 cm^3
• Polarizability: 19.969048 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true