2,5-dimethyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

• ChemBase ID: 143720
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: Cc1[nH]c(=O)c2c(n1)oc(n2)C
• Canonical SMILES: Cc1nc2c(o1)nc([nH]c2=O)C
• InChI: InChI=1S/C7H7N3O2/c1-3-8-6(11)5-7(9-3)12-4(2)10-5/h1-2H3,(H,8,9,11)
• InChIKey: AXSUVXXGOZEMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• IUPAC Traditional name: 2,5-dimethyl-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• Synonyms: 2,5-Dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one; 2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one

Database IDs

• CAS Number: 959238-51-8
• MDL Number: MFCD20502596; MFCD09864426
• PubChem SID: 162237937
• PubChem CID: 28064421

CALCULATED PROPERTIES

• Acid pKa: 8.325887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6870361
• LogD (pH = 7.4): -0.729305
• Log P: -0.68646204
• Molar Refractivity: 41.4213 cm^3
• Polarizability: 14.723808 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H7N3O2

DETAILS

Sigma Aldrich - CBR00295

Other Notes
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