6-amino-2-(2-methoxyethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 61169
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(cc(=O)[nH]c1CCOC)N
• Canonical SMILES: COCCc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C7H11N3O2/c1-12-3-2-6-9-5(8)4-7(11)10-6/h4H,2-3H2,1H3,(H3,8,9,10,11)
• InChIKey: BEHVYUOSYSFZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14695341
• PubChem SID: 162026910
• PubChem CID: 53211608

CALCULATED PROPERTIES

• Acid pKa: 11.4455595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9509676
• LogD (pH = 7.4): -0.947472
• Log P: -0.9473921
• Molar Refractivity: 53.4385 cm^3
• Polarizability: 16.479713 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false