4-chloro-2,6-bis(propan-2-yl)pyrimidine

• ChemBase ID: 238754
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: c1(nc(cc(n1)C(C)C)Cl)C(C)C
• Canonical SMILES: Clc1cc(nc(n1)C(C)C)C(C)C
• InChI: InChI=1S/C10H15ClN2/c1-6(2)8-5-9(11)13-10(12-8)7(3)4/h5-7H,1-4H3
• InChIKey: VTBIAIVKOAUJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-bis(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2,6-diisopropylpyrimidine
• Synonyms: 4-chloro-2,6-bis(propan-2-yl)pyrimidine

Database IDs

• MDL Number: MFCD12137679
• PubChem SID: 164294664
• PubChem CID: 43557629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9838748
• LogD (pH = 7.4): 3.984296
• Log P: 3.9843013
• Molar Refractivity: 56.2071 cm^3
• Polarizability: 21.364664 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.293

Product Information

• Purity: 95%