methyl 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetate

• ChemBase ID: 191935
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1(c(=O)[nH]c(nc1C)N)CC(=O)OC
• Canonical SMILES: Cc1nc(N)[nH]c(=O)c1CC(=O)OC
• InChI: InChI=1S/C8H11N3O3/c1-4-5(3-6(12)14-2)7(13)11-8(9)10-4/h3H2,1-2H3,(H3,9,10,11,13)
• InChIKey: FMZPNXDUADVAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate

Database IDs

• PubChem SID: 164247845
• PubChem CID: 906004

CALCULATED PROPERTIES

• Acid pKa: 11.374742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95056266
• LogD (pH = 7.4): -0.9180906
• Log P: -0.9176187
• Molar Refractivity: 49.3602 cm^3
• Polarizability: 18.446539 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds