2-amino-6-methyl-4-propyl-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

• ChemBase ID: 154251
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: CCCn1c(=O)c(cn2c1nc(n2)N)C
• Canonical SMILES: Cc1cn2nc(nc2n(c1=O)CCC)N
• InChI: InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12)
• InChIKey: UQDVRVNMIJAGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-4-propyl-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• IUPAC Traditional name: 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• Synonyms: 2-Amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one; ICI 63,197

Database IDs

• CAS Number: 27277-00-5
• EC Number: 248-383-5
• MDL Number: MFCD06407961
• PubChem SID: 24896137; 162248390
• PubChem CID: 62824

CALCULATED PROPERTIES

• Acid pKa: 14.931236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92161196
• LogD (pH = 7.4): 0.9216121
• Log P: 0.9216121
• Molar Refractivity: 68.2279 cm^3
• Polarizability: 20.63259 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble13 mg/mL
• Apperance: white powder
• Melting Point: 161.8-163 °C

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H13N5O

DETAILS

Sigma Aldrich - I8283

Biochem/physiol Actions
Phosphodiesterase IV (PDE 4) inhibitor