1,3-dimethyl-9-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione

• ChemBase ID: 223026
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12c(n3c(n1)N(C/C=C/c1ccccc1)CCC3)c(=O)n(c(=O)n2C)C
• Canonical SMILES: Cn1c(=O)n(C)c(=O)c2c1nc1n2CCCN1C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-21-16-15(17(25)22(2)19(21)26)24-13-7-12-23(18(24)20-16)11-6-10-14-8-4-3-5-9-14/h3-6,8-10H,7,11-13H2,1-2H3/b10-6+
• InChIKey: QJZAOCHZNPRMRB-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-9-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-9-[(2E)-3-phenylprop-2-en-1-yl]-6H,7H,8H-pyrimido[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164278936
• PubChem CID: 45490643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4694717
• LogD (pH = 7.4): 2.469472
• Log P: 2.469472
• Molar Refractivity: 101.5607 cm^3
• Polarizability: 36.7984 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds