2-(chloromethyl)pyrimidin-4-amine

• ChemBase ID: 238363
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(ccnc1CCl)N
• Canonical SMILES: Nc1ccnc(n1)CCl
• InChI: InChI=1S/C5H6ClN3/c6-3-5-8-2-1-4(7)9-5/h1-2H,3H2,(H2,7,8,9)
• InChIKey: JWAQENUKTAOJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)pyrimidin-4-amine
• Synonyms: 2-(chloromethyl)pyrimidin-4-amine; 4-PYRIMIDINAMINE, 2-(CHLOROMETHYL)-

Database IDs

• CAS Number: 79651-35-7
• MDL Number: MFCD10697353
• PubChem SID: 164294273
• PubChem CID: 21298827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93536735
• LogD (pH = 7.4): 0.9770073
• Log P: 0.97756547
• Molar Refractivity: 37.1138 cm^3
• Polarizability: 13.391151 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.238

Product Information

• Purity: 95%; 98%