6-[(4,6-dimethylpyrimidin-2-yl)amino]-1H,2H,3H,4H,8H,9H,9aH-pyrimido[1,6-a]piperazine-1,8-dione

• ChemBase ID: 201653
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: C1(=NC(=O)CC2N1CCNC2=O)Nc1nc(cc(n1)C)C
• Canonical SMILES: O=C1NCCN2C1CC(=O)N=C2Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H16N6O2/c1-7-5-8(2)16-12(15-7)18-13-17-10(20)6-9-11(21)14-3-4-19(9)13/h5,9H,3-4,6H2,1-2H3,(H,14,21)(H,15,16,17,18,20)
• InChIKey: WSIANLCKWHPVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4,6-dimethylpyrimidin-2-yl)amino]-1H,2H,3H,4H,8H,9H,9aH-pyrimido[1,6-a]piperazine-1,8-dione
• IUPAC Traditional name: 6-[(4,6-dimethylpyrimidin-2-yl)amino]-2H,3H,4H,9H,9aH-pyrimido[1,6-a]piperazine-1,8-dione

Database IDs

• PubChem SID: 164257563
• PubChem CID: 649995

CALCULATED PROPERTIES

• Acid pKa: 13.270592
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0854683
• LogD (pH = 7.4): -1.0851692
• Log P: -1.0851649
• Molar Refractivity: 75.7255 cm^3
• Polarizability: 27.884174 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds