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

• ChemBase ID: 309662
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c12c(c(=O)[nH]c(n1)C)c(no2)C
• Canonical SMILES: Cc1nc2onc(c2c(=O)[nH]1)C
• InChI: InChI=1S/C7H7N3O2/c1-3-5-6(11)8-4(2)9-7(5)12-10-3/h1-2H3,(H,8,9,11)
• InChIKey: YQCPZCSHXAGWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35258-88-9
• MDL Number: MFCD20502911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64153254
• LogD (pH = 7.4): -0.6553359
• Log P: -0.6413529
• Molar Refractivity: 42.6767 cm^3
• Polarizability: 14.720968 Å^3
• Polar Surface Area: 67.49 Å^2