6-butyl-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase ID: 192073
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c12c(c(=O)n(c(=O)n1C)C)CN(CN2)CCCC
• Canonical SMILES: CCCCN1CNc2c(C1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C12H20N4O2/c1-4-5-6-16-7-9-10(13-8-16)14(2)12(18)15(3)11(9)17/h13H,4-8H2,1-3H3
• InChIKey: FYELBQLFHQEMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-butyl-1,3-dimethyl-5H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164247983
• PubChem CID: 1770032

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7775794
• LogD (pH = 7.4): 0.49667498
• Log P: 0.60944307
• Molar Refractivity: 78.046 cm^3
• Polarizability: 26.243431 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds