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

• ChemBase ID: 80196
• Molecular Formular: C13H18ClN5O2
• Molecular Mass: 311.76732
• Monoisotopic Mass: 311.11490252
• SMILES: n1c2N(CC(Cl)C)CCCn2c2c1n(c(=O)n(c2=O)C)C
• Canonical SMILES: CC(CN1CCCn2c1nc1c2c(=O)n(c(=O)n1C)C)Cl
• InChI: InChI=1S/C13H18ClN5O2/c1-8(14)7-18-5-4-6-19-9-10(15-12(18)19)16(2)13(21)17(3)11(9)20/h8H,4-7H2,1-3H3
• InChIKey: MUYLFHUEKBSMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-chloropropyl)-1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 9-(2-chloropropyl)-1,3-dimethyl-6H,7H,8H-pyrimido[1,2-g]purine-2,4-dione
• Synonyms: 9-(2-Chloropropyl)-1,3-dimethyl-1,2,3,4,6,7,8,9-octahydropyrimido[2,1-f]purine-2,4-dione

Database IDs

• MDL Number: MFCD00829269
• PubChem SID: 162067316
• PubChem CID: 2775905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2161477
• LogD (pH = 7.4): 1.2161479
• Log P: 1.2161479
• Molar Refractivity: 80.3916 cm^3
• Polarizability: 29.334352 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true