1-(3-tert-butyl-5-iodo-4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 63506
• Molecular Formular: C15H17IN2O3
• Molecular Mass: 400.21155
• Monoisotopic Mass: 400.02839041
• SMILES: c1(OC)c(I)cc(n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
• Canonical SMILES: COc1c(I)cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H17IN2O3/c1-15(2,3)10-7-9(8-11(16)13(10)21-4)18-6-5-12(19)17-14(18)20/h5-8H,1-4H3,(H,17,19,20)
• InChIKey: RFAABRLZVLYULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-tert-butyl-5-iodo-4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-tert-butyl-5-iodo-4-methoxyphenyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-(3-tert-Butyl-5-iodo-4-methoxyphenyl)-pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 1132940-53-4
• MDL Number: MFCD17012714
• PubChem SID: 162029245
• PubChem CID: 57493877

CALCULATED PROPERTIES

• Acid pKa: 8.977524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.34253
• LogD (pH = 7.4): 3.331465
• Log P: 3.342673
• Molar Refractivity: 89.1352 cm^3
• Polarizability: 34.13868 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%