1-(5-chloro-2-methoxyphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 35980
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1C=CC(N=C1S)(C)C)Cl
• InChI: InChI=1S/C13H15ClN2OS/c1-13(2)6-7-16(12(18)15-13)10-8-9(14)4-5-11(10)17-3/h4-8H,1-3H3,(H,15,18)
• InChIKey: GMAMXFKPHFYCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(5-Chloro-2-methoxyphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027441
• PubChem SID: 160999287
• PubChem CID: 25220165

CALCULATED PROPERTIES

• Acid pKa: 6.508256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8382435
• LogD (pH = 7.4): 3.1320179
• Log P: 3.8777783
• Molar Refractivity: 78.582 cm^3
• Polarizability: 29.731522 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false