6-chloro-4-N-cyclopropylpyrimidine-2,4-diamine

• ChemBase ID: 57483
• Molecular Formular: C7H9ClN4
• Molecular Mass: 184.62616
• Monoisotopic Mass: 184.05157399
• SMILES: n1c(nc(cc1NC1CC1)Cl)N
• Canonical SMILES: Clc1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C7H9ClN4/c8-5-3-6(10-4-1-2-4)12-7(9)11-5/h3-4H,1-2H2,(H3,9,10,11,12)
• InChIKey: AGDMMBNYUDVARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-cyclopropylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-chloro-4-N-cyclopropylpyrimidine-2,4-diamine
• Synonyms: 6-Chloro-N~4~-cyclopropylpyrimidine-2,4-diamine; 6-chloro-N~4~-cyclopropyl-2,4-pyrimidinediamine

Database IDs

• CAS Number: 1158781-49-7
• MDL Number: MFCD13188602
• PubChem SID: 162062246
• PubChem CID: 45791264

CALCULATED PROPERTIES

• Acid pKa: 16.398067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1101971
• LogD (pH = 7.4): 1.2544217
• Log P: 1.2566175
• Molar Refractivity: 50.9533 cm^3
• Polarizability: 17.607798 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false