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

• ChemBase ID: 60996
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: n1c([nH]c(=O)cc1N)NCc1occc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)NCc1ccco1
• InChI: InChI=1S/C9H10N4O2/c10-7-4-8(14)13-9(12-7)11-5-6-2-1-3-15-6/h1-4H,5H2,(H4,10,11,12,13,14)
• InChIKey: VVMNQANWDLFQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06754863
• PubChem SID: 162026737
• PubChem CID: 4974214

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.22535089
• Log P: -0.224333
• Molar Refractivity: 62.8626 cm^3
• Polarizability: 19.713053 Å^3
• Polar Surface Area: 92.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.302644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.29521134

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false