N-{1,8-dioxo-1H,2H,3H,4H,8H,9H,9aH-pyrimido[1,6-a]piperazin-6-yl}benzamide

• ChemBase ID: 198417
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: C1(=NC(=O)CC2N1CCNC2=O)NC(=O)c1ccccc1
• Canonical SMILES: O=C1NCCN2C1CC(=O)N=C2NC(=O)c1ccccc1
• InChI: InChI=1S/C14H14N4O3/c19-11-8-10-13(21)15-6-7-18(10)14(16-11)17-12(20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,21)(H,16,17,19,20)
• InChIKey: XQICMNYUIMLPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,8-dioxo-1H,2H,3H,4H,8H,9H,9aH-pyrimido[1,6-a]piperazin-6-yl}benzamide
• IUPAC Traditional name: N-{1,8-dioxo-2H,3H,4H,9H,9aH-pyrimido[1,6-a]piperazin-6-yl}benzamide

Database IDs

• PubChem SID: 164254327
• PubChem CID: 2952827

CALCULATED PROPERTIES

• Acid pKa: 12.735678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.501645
• LogD (pH = 7.4): -0.50164443
• Log P: -0.50164264
• Molar Refractivity: 73.7135 cm^3
• Polarizability: 27.821396 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds