4-chloro-6-(methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine

• ChemBase ID: 86597
• Molecular Formular: C10H10ClN3OS
• Molecular Mass: 255.7239
• Monoisotopic Mass: 255.02331064
• SMILES: n1c(C)scc1c1nc(cc(n1)COC)Cl
• Canonical SMILES: COCc1cc(Cl)nc(n1)c1csc(n1)C
• InChI: InChI=1S/C10H10ClN3OS/c1-6-12-8(5-16-6)10-13-7(4-15-2)3-9(11)14-10/h3,5H,4H2,1-2H3
• InChIKey: JKIXRKFVMUZSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine
• Synonyms: 4-Chloro-6-(methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine

Database IDs

• CAS Number: 263897-42-3
• MDL Number: MFCD01765386
• PubChem SID: 162073713
• PubChem CID: 2799533

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4061
• LogD (pH = 7.4): 2.4061
• Log P: 2.4061
• Molar Refractivity: 74.3215 cm^3
• Polarizability: 24.73518 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%