6-amino-2-methoxy-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60824
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1c([nH]c(=O)cc1N)OC
• Canonical SMILES: COc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C5H7N3O2/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H3,6,7,8,9)
• InChIKey: YRLXSZNYIJKRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methoxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-methoxy-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-methoxypyrimidin-4(3H)-one; 6-amino-2-methoxy-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD02091068; MFCD00068842
• PubChem SID: 162026565
• PubChem CID: 816910

CALCULATED PROPERTIES

• Acid pKa: 10.223032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42409483
• LogD (pH = 7.4): -0.42463702
• Log P: -0.42405882
• Molar Refractivity: 44.1782 cm^3
• Polarizability: 12.839446 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.55

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%