2-chloro-4-(propan-2-yl)pyrimidine

• ChemBase ID: 75558
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: n1c(nc(cc1)C(C)C)Cl
• Canonical SMILES: Clc1nccc(n1)C(C)C
• InChI: InChI=1S/C7H9ClN2/c1-5(2)6-3-4-9-7(8)10-6/h3-5H,1-2H3
• InChIKey: AOZNIFQUCUSYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-isopropylpyrimidine
• Synonyms: 2-Chloro-4-isopropylpyrimidine 97%

Database IDs

• CAS Number: 941294-36-6
• MDL Number: MFCD09475913
• PubChem SID: 162040476
• PubChem CID: 24901916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3331776
• LogD (pH = 7.4): 2.333178
• Log P: 2.333178
• Molar Refractivity: 42.0138 cm^3
• Polarizability: 15.990474 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold