ethyl 4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoate

• ChemBase ID: 36477
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: C1(=NC(C=CN1c1ccc(C(=O)OCC)cc1)(C)C)S
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C15H18N2O2S/c1-4-19-13(18)11-5-7-12(8-6-11)17-10-9-15(2,3)16-14(17)20/h5-10H,4H2,1-3H3,(H,16,20)
• InChIKey: KSWMFPUUYLTJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)benzoate
• Synonyms: Ethyl 4-(2-mercapto-4,4-dimethylpyrimidin-1(4H)-yl)benzoate

Database IDs

• MDL Number: MFCD12027753
• PubChem SID: 160999784
• PubChem CID: 25220138

CALCULATED PROPERTIES

• Acid pKa: 6.635103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7510784
• LogD (pH = 7.4): 3.12281
• Log P: 3.7916899
• Molar Refractivity: 84.0879 cm^3
• Polarizability: 31.609344 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false