2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetic acid

• ChemBase ID: 31090
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C8H11N3O2/c1-4-6(3-7(12)13)5(2)11-8(9)10-4/h3H2,1-2H3,(H,12,13)(H2,9,10,11)
• InChIKey: VWMVDEYWTMKUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-amino-4,6-dimethylpyrimidin-5-yl)acetic acid
• Synonyms: (2-amino-4,6-dimethyl-5-pyrimidinyl)acetic acid; (2-Amino-4,6-dimethyl-pyrimidin-5-yl)-acetic acid

Database IDs

• CAS Number: 933687-60-6
• MDL Number: MFCD09971300
• PubChem SID: 160994397
• PubChem CID: 25802996

CALCULATED PROPERTIES

• Acid pKa: 3.6434982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0765789
• LogD (pH = 7.4): -3.4567063
• Log P: -1.7673236
• Molar Refractivity: 47.8593 cm^3
• Polarizability: 17.469046 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false