6-chloro-N-cyclohexylpyrimidin-4-amine

• ChemBase ID: 49738
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(ncnc(c1)Cl)NC1CCCCC1
• Canonical SMILES: Clc1ncnc(c1)NC1CCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-6-10(13-7-12-9)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13,14)
• InChIKey: LOQWQFMFWLXZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclohexylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-cyclohexylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-cyclohexyl-4-pyrimidinamine; 6-Chloro-N-cyclohexylpyrimidin-4-amine; 4-Chloro-6-(cyclohexylamino)pyrimidine

Database IDs

• CAS Number: 61667-11-6
• MDL Number: MFCD03669655
• PubChem SID: 162054501
• PubChem CID: 949944

CALCULATED PROPERTIES

• Acid pKa: 19.109026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7391443
• LogD (pH = 7.4): 2.7404468
• Log P: 2.7404635
• Molar Refractivity: 60.1099 cm^3
• Polarizability: 21.94175 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false