5-iodo-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 87212
• Molecular Formular: C7H9IN2O2
• Molecular Mass: 280.06303
• Monoisotopic Mass: 279.97087554
• SMILES: n1(c(=O)n(C)c(c(c1=O)I)C)C
• Canonical SMILES: Cc1n(C)c(=O)n(c(=O)c1I)C
• InChI: InChI=1S/C7H9IN2O2/c1-4-5(8)6(11)10(3)7(12)9(4)2/h1-3H3
• InChIKey: OGGRCIQVWZBFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-iodo-1,3,6-trimethylpyrimidine-2,4-dione
• Synonyms: 5-Iodo-1,3,6-trimethyluracil

Database IDs

• CAS Number: 134039-54-6
• MDL Number: MFCD07644569
• PubChem SID: 162074328
• PubChem CID: 10923939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7798193
• LogD (pH = 7.4): 0.7798193
• Log P: 0.7798193
• Molar Refractivity: 54.9308 cm^3
• Polarizability: 20.389475 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true