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

• ChemBase ID: 60906
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: N1C(=O)C(CN=C1N)CC(=O)OC
• Canonical SMILES: COC(=O)CC1CN=C(NC1=O)N
• InChI: InChI=1S/C7H11N3O3/c1-13-5(11)2-4-3-9-7(8)10-6(4)12/h4H,2-3H2,1H3,(H3,8,9,10,12)
• InChIKey: XEGWHEDDHDXCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2-amino-4-oxo-5,6-dihydro-3H-pyrimidin-5-yl)acetate
• Synonyms: Methyl (2-amino-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl)acetate

Database IDs

• MDL Number: MFCD13817371
• PubChem SID: 162026647
• PubChem CID: 43841300

CALCULATED PROPERTIES

• Acid pKa: 13.374553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6737175
• LogD (pH = 7.4): -1.4401572
• Log P: -1.3301723
• Molar Refractivity: 43.5347 cm^3
• Polarizability: 16.88303 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false