8-ethyl-octahydro-1H-pyrimido[1,2-a]piperazin-9-one

• ChemBase ID: 257054
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: C1(=O)C2N(CCN1CC)CCCN2
• Canonical SMILES: CCN1CCN2C(C1=O)NCCC2
• InChI: InChI=1S/C9H17N3O/c1-2-11-6-7-12-5-3-4-10-8(12)9(11)13/h8,10H,2-7H2,1H3
• InChIKey: DUMYFPXOJKUEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-octahydro-1H-pyrimido[1,2-a]piperazin-9-one
• IUPAC Traditional name: 8-ethyl-hexahydro-1H-pyrimido[1,2-a]piperazin-9-one
• Synonyms: 8-ethylhexahydro-2H-pyrazino[1,2-a]pyrimidin-9(6H)-one

Database IDs

• MDL Number: MFCD11099564
• PubChem SID: 164312964
• PubChem CID: 43810678

CALCULATED PROPERTIES

• Acid pKa: 18.174358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5901479
• LogD (pH = 7.4): -0.62867326
• Log P: -0.580761
• Molar Refractivity: 50.9948 cm^3
• Polarizability: 20.113432 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%