6-chloro-N-cyclohexyl-N-ethylpyrimidin-4-amine

• ChemBase ID: 48363
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: c1(cc(ncn1)Cl)N(C1CCCCC1)CC
• Canonical SMILES: CCN(c1ncnc(c1)Cl)C1CCCCC1
• InChI: InChI=1S/C12H18ClN3/c1-2-16(10-6-4-3-5-7-10)12-8-11(13)14-9-15-12/h8-10H,2-7H2,1H3
• InChIKey: OGDJIHRXJZFUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclohexyl-N-ethylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-cyclohexyl-N-ethylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-cyclohexyl-N-ethyl-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13561827
• PubChem SID: 162053126
• PubChem CID: 53410294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7316425
• LogD (pH = 7.4): 3.7325258
• Log P: 3.7325373
• Molar Refractivity: 69.0933 cm^3
• Polarizability: 25.615286 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false