4-chloro-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase ID: 16788
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c1(c(nc(nc1Cl)N)C)CC=C
• Canonical SMILES: C=CCc1c(C)nc(nc1Cl)N
• InChI: InChI=1S/C8H10ClN3/c1-3-4-6-5(2)11-8(10)12-7(6)9/h3H,1,4H2,2H3,(H2,10,11,12)
• InChIKey: YNTBOVDPQBPDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine
• Synonyms: 5-Allyl-4-chloro-6-methyl-pyrimidin-2-ylamine

Database IDs

• MDL Number: MFCD06589798
• PubChem SID: 160980095
• PubChem CID: 3154200

CALCULATED PROPERTIES

• Acid pKa: 16.33475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9403969
• LogD (pH = 7.4): 1.9535874
• Log P: 1.9537582
• Molar Refractivity: 52.1136 cm^3
• Polarizability: 18.673843 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false