6-amino-2-[(oxolan-2-ylmethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60997
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: n1c([nH]c(=O)cc1N)NCC1OCCC1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)NCC1CCCO1
• InChI: InChI=1S/C9H14N4O2/c10-7-4-8(14)13-9(12-7)11-5-6-2-1-3-15-6/h4,6H,1-3,5H2,(H4,10,11,12,13,14)
• InChIKey: MVITXSFWYBMAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[(oxolan-2-ylmethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-[(oxolan-2-ylmethyl)amino]-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-[(tetrahydrofuran-2-ylmethyl)amino]-pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD15203595
• PubChem SID: 162026738
• PubChem CID: 53215252

CALCULATED PROPERTIES

• Acid pKa: 11.310273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7871739
• LogD (pH = 7.4): -0.593642
• Log P: -0.59046376
• Molar Refractivity: 64.1138 cm^3
• Polarizability: 20.581715 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false