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

• ChemBase ID: 243121
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(c(nc([nH]c1=O)C)N)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(N)nc([nH]c1=O)C
• InChI: InChI=1S/C7H9N3O3/c1-3-9-6(8)4(2-5(11)12)7(13)10-3/h2H2,1H3,(H,11,12)(H3,8,9,10,13)
• InChIKey: DKQZAHBHJXMFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20646316
• PubChem SID: 164299031
• PubChem CID: 45071872

CALCULATED PROPERTIES

• Acid pKa: 4.0945945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9291477
• LogD (pH = 7.4): -4.6051564
• Log P: -1.7830142
• Molar Refractivity: 52.9092 cm^3
• Polarizability: 16.39776 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.72

Product Information

• Purity: 95%