1-{7-[(E)-2-(dimethylamino)ethenyl]-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 61107
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: n12c(nc(n2)COC)ncc(c1/C=C/N(C)C)C(=O)C
• Canonical SMILES: COCc1nn2c(n1)ncc(c2/C=C/N(C)C)C(=O)C
• InChI: InChI=1S/C13H17N5O2/c1-9(19)10-7-14-13-15-12(8-20-4)16-18(13)11(10)5-6-17(2)3/h5-7H,8H2,1-4H3/b6-5+
• InChIKey: NJFKNWBQIXBURS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(E)-2-(dimethylamino)ethenyl]-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{7-[(E)-2-(dimethylamino)ethenyl]-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: 1-[7-[(E)-2-(Dimethylamino)vinyl]-2-(methoxymethyl )[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

Database IDs

• MDL Number: MFCD19103618
• PubChem SID: 162026848
• PubChem CID: 56760888

CALCULATED PROPERTIES

• Acid pKa: 15.182898
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.38902348
• LogD (pH = 7.4): 0.39554018
• Log P: 0.42471394
• Molar Refractivity: 88.3538 cm^3
• Polarizability: 28.003405 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false