4-[(oxolan-2-ylmethyl)amino]pyrimidin-2-ol

• ChemBase ID: 50257
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1c(nccc1NCC1OCCC1)O
• Canonical SMILES: Oc1nccc(n1)NCC1CCCO1
• InChI: InChI=1S/C9H13N3O2/c13-9-10-4-3-8(12-9)11-6-7-2-1-5-14-7/h3-4,7H,1-2,5-6H2,(H2,10,11,12,13)
• InChIKey: LLHPVGXBSBUVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(oxolan-2-ylmethyl)amino]pyrimidin-2-ol
• IUPAC Traditional name: 4-[(oxolan-2-ylmethyl)amino]pyrimidin-2-ol
• Synonyms: 4-[(Tetrahydro-2-furanylmethyl)amino]-2-pyrimidinol

Database IDs

• MDL Number: MFCD09054907
• PubChem SID: 162055020
• PubChem CID: 53409971

CALCULATED PROPERTIES

• Acid pKa: 13.335809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9098614
• LogD (pH = 7.4): 0.91076875
• Log P: 0.91078085
• Molar Refractivity: 53.4112 cm^3
• Polarizability: 19.503857 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false