4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine

• ChemBase ID: 13574
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1(c(ncnc1N1CCCC1)Cl)N
• Canonical SMILES: Nc1c(ncnc1Cl)N1CCCC1
• InChI: InChI=1S/C8H11ClN4/c9-7-6(10)8(12-5-11-7)13-3-1-2-4-13/h5H,1-4,10H2
• InChIKey: HGBSHFZMWYKLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine
• Synonyms: 4-chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine; 4-Chloro-6-pyrrolidin-1-yl-pyrimidin-5-ylamine

Database IDs

• CAS Number: 626217-76-3
• MDL Number: MFCD04035510
• PubChem SID: 160976881
• PubChem CID: 1085196

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1522368
• LogD (pH = 7.4): 1.1533164
• Log P: 1.1533302
• Molar Refractivity: 55.5719 cm^3
• Polarizability: 19.43935 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.453

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%