4-chloro-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 16793
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1(N2CCCC2)cc(nc(n1)N)Cl
• Canonical SMILES: Clc1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C8H11ClN4/c9-6-5-7(12-8(10)11-6)13-3-1-2-4-13/h5H,1-4H2,(H2,10,11,12)
• InChIKey: VYFKNMLIUPIVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-chloro-6-(1-pyrrolidinyl)-2-pyrimidinamine; 4-Chloro-6-pyrrolidin-1-yl-pyrimidin-2-ylamine

Database IDs

• CAS Number: 263276-45-5
• MDL Number: MFCD00665930
• PubChem SID: 160980100
• PubChem CID: 1481938

CALCULATED PROPERTIES

• Acid pKa: 16.378237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7210281
• LogD (pH = 7.4): 1.8305206
• Log P: 1.8321162
• Molar Refractivity: 55.5179 cm^3
• Polarizability: 19.43433 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false