6-chloro-N-cyclopropylpyrimidin-4-amine

• ChemBase ID: 75533
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: n1cnc(cc1NC1CC1)Cl
• Canonical SMILES: Clc1ncnc(c1)NC1CC1
• InChI: InChI=1S/C7H8ClN3/c8-6-3-7(10-4-9-6)11-5-1-2-5/h3-5H,1-2H2,(H,9,10,11)
• InChIKey: ZFIQMVQXKPRCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclopropylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-cyclopropylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-cyclopropylpyrimidin-4-amine; 4-Chloro-6-(cyclopropylamino)pyrimidine 98%

Database IDs

• MDL Number: MFCD09756955
• PubChem SID: 162040451
• PubChem CID: 22309479

CALCULATED PROPERTIES

• Acid pKa: 19.101336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4054384
• LogD (pH = 7.4): 1.4067409
• Log P: 1.4067575
• Molar Refractivity: 46.3069 cm^3
• Polarizability: 16.444464 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold