4-chloro-6-methyl-5-(naphthalen-1-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 16791
• Molecular Formular: C16H14ClN3
• Molecular Mass: 283.75546
• Monoisotopic Mass: 283.08762514
• SMILES: c1(c2c(ccc1)cccc2)Cc1c(nc(nc1Cl)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)Cl)Cc1cccc2c1cccc2
• InChI: InChI=1S/C16H14ClN3/c1-10-14(15(17)20-16(18)19-10)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9H2,1H3,(H2,18,19,20)
• InChIKey: KCVHWCWVJLPEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-5-(naphthalen-1-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-methyl-5-(naphthalen-1-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-Chloro-6-methyl-5-naphthalen-1-ylmethyl-pyrimidin-2-ylamine

Database IDs

• MDL Number: MFCD06589801
• PubChem SID: 160980098
• PubChem CID: 3154203

CALCULATED PROPERTIES

• Acid pKa: 16.872686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9280121
• LogD (pH = 7.4): 3.936351
• Log P: 3.9364583
• Molar Refractivity: 84.0137 cm^3
• Polarizability: 32.251774 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