2-chloro-N-(4-methoxy-6-oxo-1,6-dihydropyrimidin-2-yl)acetamide

• ChemBase ID: 254536
• Molecular Formular: C7H8ClN3O3
• Molecular Mass: 217.60972
• Monoisotopic Mass: 217.02541881
• SMILES: c1(nc(cc(=O)[nH]1)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc(OC)cc(=O)[nH]1
• InChI: InChI=1S/C7H8ClN3O3/c1-14-6-2-4(12)9-7(11-6)10-5(13)3-8/h2H,3H2,1H3,(H2,9,10,11,12,13)
• InChIKey: CVBKWCAZYIDJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxy-6-oxo-1,6-dihydropyrimidin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)acetamide
• Synonyms: 2-chloro-N-(4-methoxy-6-oxo-1,6-dihydropyrimidin-2-yl)acetamide

Database IDs

• MDL Number: MFCD09863301
• PubChem SID: 164310446
• PubChem CID: 25504116

CALCULATED PROPERTIES

• Acid pKa: 10.735453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06787336
• LogD (pH = 7.4): -0.06804613
• Log P: -0.06786841
• Molar Refractivity: 58.3752 cm^3
• Polarizability: 18.559431 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.822

Product Information

• Purity: 95%