1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-4-carbonitrile

• ChemBase ID: 251070
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(c(=O)[nH]c(=O)n2c1CCCCC2)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(=O)n2c1CCCCC2
• InChI: InChI=1S/C10H11N3O2/c11-6-7-8-4-2-1-3-5-13(8)10(15)12-9(7)14/h1-5H2,(H,12,14,15)
• InChIKey: MIPPRFOEQWKOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-4-carbonitrile
• IUPAC Traditional name: 1,3-dioxo-2H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-4-carbonitrile
• Synonyms: 1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-4-carbonitrile

Database IDs

• MDL Number: MFCD02725274
• PubChem SID: 164306980
• PubChem CID: 2369039

CALCULATED PROPERTIES

• Acid pKa: 2.7917838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5545405
• LogD (pH = 7.4): -1.6215743
• Log P: 0.32044324
• Molar Refractivity: 53.7331 cm^3
• Polarizability: 19.783873 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.645

Product Information

• Purity: 95%